Library Search Results - NonTarget Hits with Details

Batch Path D:\THAY HA_CHIET THUC VAT\20231020

Analysis File Name 20231020.uaf
Analyst Name DH Khoa hoc tu nhien Analysis Time 11/3/2023 1:11:50 PM

File Name LE.D Path Name D:\THAY HA_CHIET THUC VAT\20231020

Sample Name Sample Type Sample
Method Path Name Method Version
Acq. Method File CHIET THUC VAT_CHUAN_1 Acq. Method Path D:\MassHunter\GCMS\1\methods\THAY HA_CHIET MAU
THUC VAT\
Acq. Date-Time 10/20/2023 9:53:00 AM Acq. Operator
Instrument Name GCMS-PAL-EI Dil. 1

Component RT Compound Name CAS# Formula Component Match Factor Estimated

Area Conc.
2.0395 Isocaproic acid, 2-benzamido-, benzyl ester 1000261-38-2 C20H23NO3 4196.2 54.8
2.0401 N,N'-Bis(carbobenzyloxy)-dl-4-hydroxylysine lactone 1010130-37-9 C22H24N2O6 5094.2 52.0
2.1643 Butyrolactone 96-48-0 C4H6O2 177021.9 93.6
2.2386 Butyrolactone 96-48-0 C4H6O2 130853.5 93.5
2.3162 2-Pentanone 107-87-9 C5H10O 9298903.1 98.1
2.3431 Azetidine, 1,3-dimethyl- 55683-38-0 C5H11N 160651.6 82.2
2.5421 1-Penten-3-one 1629-58-9 C5H8O 646286.0 98.0
2.8453 1H-Pyrazole, 4,5-dihydro-5-methyl- 1568-20-3 C4H8N2 757255.1 98.6
5.0340 Solketal methyl ether 1000450-54-6 C7H14O3 11891.0 65.1
18.5660 Benzene, 1,3-bis(1,1-dimethylethyl)- 1014-60-4 C14H22 7580.7 78.9
21.7207 Cyclononanone 3350-30-9 C9H16O 51852.4 85.9
21.9403 Dodecane, 1-iodo- 4292-19-7 C12H25I 46074.3 85.4
22.0981 2,4-Di-tert-butylphenol 96-76-4 C14H22O 185071.8 92.8
22.3218 Dodecane, 1-iodo- 4292-19-7 C12H25I 21694.1 88.7
22.7666 2-Iodomethyl-5-methyltetrahydrofuran 19056-49-6 C6H11IO 4154.9 81.8
22.7978 5-Ethyl-1H-1,2,4-triazol-3-amine 22819-05-2 C4H8N4 14193.5 50.6
22.8030 Propyl sulfide 111-47-7 C6H14S 7481.8 52.5
23.4429 Thiophene-2-carboxylic acid, 5-acetylamino-4-cyano- 1000317-26-3 C10H10N2O3S 1398.6 57.8
3-methyl-, methyl ester
23.4498 9,9-Dimethyl-9-silafluorene 13688-68-1 C14H14Si 8885.4 79.1
23.5418 Dodecane, 1-iodo- 4292-19-7 C12H25I 88499.2 86.9
23.8053 4,4-Dimethyl octane 15869-95-1 C10H22 28124.0 77.9
23.8917 Pyridin-2,6-diol, diacetate 1010153-09-2 C9H9NO4 6945.7 79.8
24.0266 D-Alanine, N-(4-anisoyl)-, heptadecyl ester 1000348-50-0 C28H47NO4 15260.7 56.6
24.1952 Succinylacetone tbo-tms pk3 1000332-28-2 C18H36N2O4Si 2921.5 55.4
24.5114 Phthalic acid, 2-chloropropyl isobutyl ester 1000356-82-4 C15H19ClO4 11070.0 69.7
24.7683 Dodecane, 1-iodo- 4292-19-7 C12H25I 87636.3 83.4
24.8225 4-Anilinoquinazoline 34923-95-0 C14H11N3 9777.9 57.0
24.8270 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8- 82304-66-3 C17H24O3 36872.7 62.7
dione
24.9043 2-Propenoic acid, 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-, 66601-82-9 C9H14O4 17211.5 59.7
methyl ester, (s)-
24.9053 Adipic acid, hexyl 2-methylbutyl ester 1000324-67-5 C17H32O4 22930.3 56.7
24.9821 4-Heptanone, 2,2,3,3,5,5,6,6-octamethyl- 16424-66-1 C15H30O 30996.6 75.7
24.9821 6-Dodecanone 6064-27-3 C12H24O 30996.6 73.8
25.0056 Phthalic acid, 6-ethyl-3-octyl butyl ester 1000315-17-4 C22H34O4 68364.4 90.4
25.6956 Neophytadiene 504-96-1 C20H38 109460.7 81.6
25.8053 trans-Cyclohexane-1,4-dimethanol, diacetate 10412-78-9 C12H20O4 21593.0 78.5
25.8060 Silabenzene,1-methyl- 63878-65-9 C6H8Si 14586.6 74.8
25.8181 Dodecane, 1-iodo- 4292-19-7 C12H25I 82814.1 82.2
25.8716 Adipic acid, isobutyl octyl ester 1000324-09-8 C18H34O4 6022.2 58.3
25.8728 D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, heptyl 1000347-80-2 C19H23F6NO3 11019.2 65.5
ester
26.5256 6,6-DIMETHYL-2-VINYLBICYCLO[3.1.1]HEPT-2-ENE 473-00-7 C11H16 57898.5 82.5
26.5258 Cyclopropane, (R,R)-1-((Z),(Z)-hexa-1',3'-dienyl)-2- 77210-41-4 C11H16 37280.3 82.4
ethenyl-
26.9234 Isophthalic acid, 3,5-difluorophenyl octyl ester 1010344-37-5 C22H24F2O4 2101.5 65.2
27.3600 2-(4-Methoxy-phenoxy)-6-methyl-4-phenyl- 1000317-86-4 C22H18N2O2 2626.3 62.5
quinazoline
27.8433 Benzene, 1-hexynyl- 1129-65-3 C12H14 15289.0 76.4
28.0144 Dicyclohexyl phthalate 84-61-7 C20H26O4 7416.6 81.5
28.1368 Triphenylphosphine oxide 791-28-6 C18H15OP 6177.0 70.1

Page 1 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Sample Chromatogram
+ TIC Scan LE.D ()
Counts

2.3162
x106

3.1
3.05
3
2.95
2.9
2.85
2.8
2.75
2.7
2.65
2.6
2.55
2.5
2.45
2.4
2.35
2.3
2.25
2.2
2.15
2.1
2.05
2
1.95
1.9
1.85
1.8
1.75
1.7
1.65
1.6
1.55
1.5
1.45
1.4
1.35
1.3
1.25
1.2
1.15
1.1
1.05
1
0.95
0.9
0.85
0.8
0.75
0.7
0.65
0.6
0.55
0.5
2.8453

0.45
0.4
0.35
0.3
22.0981

0.25
0.2
23.5418

24.7683

26.5256
25.6956

0.15
27.8433
22.7978
18.5660
5.0340

0.1
0.05
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
Acquisition Time (min)
Page 2 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.0395 Isocaproic acid, 2-benzamido-, benzyl 4196.2 54.8 1000261-38-2 C20H23NO3
ester
Component RT: 2.0395
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
105.0
0.4 215.0
190.0
0.3
0.2
152.0
0.1 258.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Isocaproic acid, 2-benzamido-, benzyl ester (NIST20.L)
Counts

x102 105.0
0.9
0.8
0.7
0.6
0.5 77.0 91.0
0.4
0.3 190.0
0.2
51.0 65.0
0.1 269.0
122.0 148.0 178.0 204.0 234.0 310.0 325.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
+ Scan (2.0268-2.0574 min, 4 scans) LE.D
Counts

x102 83.9
0.9
0.8
0.7
0.6
0.5
0.4
0.3 165.0
0.2
0.1 253.2 868.8 932.0 999.6
0
0 100 200 300 400 500 600 700 800 900 1000 1100
Mass-to-Charge (m/z)
Component RT: 2.0395 EIC Peaks
Counts

Counts

x103 Component x103 91.0

3.5 91.0 105.0
105.0 1.6 181.0
3
1.4
2.5 215.0 215.0
1.2
2 190.0 1 190.0
1.5 181.0 0.8
0.6
1
0.4
0.5 0.2
0 0
1.9 2 2.1 2.03 2.04 2.05
Acquisition Time (min) Acquisition Time (min)

Page 3 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.0401 N,N'-Bis(carbobenzyloxy)-dl-4- 5094.2 52.0 1010130-37-9 C22H24N2O6
hydroxylysine lactone
Component RT: 2.0401
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
105.1
0.4 215.0
0.3 181.0
0.2
0.1 128.0 152.0 257.9
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
N,N'-Bis(carbobenzyloxy)-dl-4-hydroxylysine lactone (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5 215.0
0.4
0.3
0.2
0.1 65.0 107.0 171.0
43.0 143.0 192.0 233.0 277.0 321.0 412.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
+ Scan (2.0268-2.0574 min, 4 scans) LE.D
Counts

x102 83.9
0.9
0.8
0.7
0.6
0.5
0.4
0.3 165.0
0.2
0.1 253.2 868.8 932.0 999.6
0
0 100 200 300 400 500 600 700 800 900 1000 1100
Mass-to-Charge (m/z)
Component RT: 2.0401 EIC Peaks
Counts

Counts

x103 Component x103 91.0

91.0 105.1
4
105.1 1.6 152.0
3.5
1.4
3 215.0 181.0
1.2
2.5 181.0 1 215.0
2 0.8
152.0
1.5 0.6
1 0.4
0.5 0.2
0 0
1.9 2 2.1 2.03 2.04 2.05
Acquisition Time (min) Acquisition Time (min)

Page 4 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.1643 Butyrolactone 177021.9 93.6 96-48-0 C4H6O2
Component RT: 2.1643
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
Butyrolactone (NIST20.L)
Counts

x102 42.0
28.0
0.9
0.8
0.7
0.6
0.5
0.4
56.0 86.0
0.3
0.2
0.1 39.0
15.0 18.0 31.0 34.0 53.0 67.0 71.0 83.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.1337-2.2105 min, 8 scans) LE.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.0 91.0 104.9 115.0 128.1 140.9 152.0 165.2 179.0 191.1 206.9 215.0 226.9
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Component RT: 2.1643 EIC Peaks
Counts

Counts

x105 Component x104 86.0

0.9 86.0 85.0
0.8 6
85.0 87.0
0.7 5
87.0
0.6 4
0.5
0.4 3
0.3 2
0.2
0.1 1
0
2.16 2.18 2.2 2.16 2.18 2.2
Acquisition Time (min) Acquisition Time (min)

Page 5 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.2386 Butyrolactone 130853.5 93.5 96-48-0 C4H6O2
Component RT: 2.2386
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
Butyrolactone (NIST20.L)
Counts

x102 42.0
28.0
0.9
0.8
0.7
0.6
0.5
0.4
56.0 86.0
0.3
0.2
0.1 39.0
15.0 18.0 31.0 34.0 53.0 67.0 71.0 83.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.2105-2.2819 min, 8 scans) LE.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
80.1 90.9 105.0 115.0 128.0 141.2 152.1 165.0 183.3 206.9
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 2.2386 EIC Peaks
Counts

Counts

x104 Component x104 86.0

86.0 5 85.0
6
85.0 87.0
5 4
87.0
4 3
3
2
2
1 1

0 0
2.22 2.24 2.26 2.22 2.24 2.26
Acquisition Time (min) Acquisition Time (min)

Page 6 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.3162 2-Pentanone 9298903.1 98.1 107-87-9 C5H10O
Component RT: 2.3162
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
2-Pentanone (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
86.0
0.2
27.0 41.0 58.0 71.0
0.1 15.0 18.0 29.0 50.0 53.0 61.0 67.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.2819-2.6186 min, 34 scans) LE.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Component RT: 2.3162 EIC Peaks
Counts

Counts

x106 Component x106 86.0

86.0 2.25 84.0
2.5
87.0 2 87.0
2 1.75
85.0 85.0
1.5
1.5 88.0 1.25 88.0
84.0 1
1 0.75
0.5 0.5
0.25
0 0
2.3 2.4 2.5 2.6 2.3 2.4 2.5 2.6
Acquisition Time (min) Acquisition Time (min)

Page 7 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.3431 Azetidine, 1,3-dimethyl- 160651.6 82.2 55683-38-0 C5H11N
Component RT: 2.3431
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
Azetidine, 1,3-dimethyl- (NIST20.L)
Counts

x102 42.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 15.0 85.0
0.2 27.0 39.0
0.1 31.0 57.0
18.0 51.0 64.0 70.0 74.0 82.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.3329-2.3941 min, 6 scans) LE.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Component RT: 2.3431 EIC Peaks
Counts

Counts

x105 Component x105 85.0

85.0 84.0
1.4 1.4
84.0 81.0
1.2 1.2
81.0 82.0
1 1
82.0 0.8
0.8
0.6 0.6
0.4 0.4
0.2 0.2
0 0
2.3 2.35 2.35 2.36 2.37 2.38 2.39
Acquisition Time (min) Acquisition Time (min)

Page 8 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.5421 1-Penten-3-one 646286.0 98.0 1629-58-9 C5H8O
Component RT: 2.5421
Counts

x102 84.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
1-Penten-3-one (NIST20.L)
Counts

x102 55.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 27.0
84.0
0.2 29.0
0.1 57.0
15.0 39.0 43.0 50.0 53.0 61.0 67.0 81.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.4961-2.6492 min, 16 scans) LE.D
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
91.0 100.1
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 2.5421 EIC Peaks
Counts

Counts

x105 Component x105 84.0

84.0 85.0
2.25
2.5 85.0 2 83.0
83.0 1.75 81.0
2 1.5
81.0 82.0
1.5 1.25
82.0 1
1 0.75
0.5
0.5
0.25
0 0
2.55 2.6 2.55 2.6
Acquisition Time (min) Acquisition Time (min)

Page 9 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.8453 1H-Pyrazole, 4,5-dihydro-5-methyl- 757255.1 98.6 1568-20-3 C4H8N2
Component RT: 2.8453
Counts

x102 84.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90
Mass-to-Charge (m/z)
1H-Pyrazole, 4,5-dihydro-5-methyl- (NIST20.L)
Counts

x102 69.0
0.9
0.8 42.0
0.7
0.6
0.5 84.0
0.4
0.3
28.0
0.2
0.1 39.0 56.0
53.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90
Mass-to-Charge (m/z)
+ Scan (2.8031-2.9756 min, 17 scans) LE.D
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 2.8453 EIC Peaks
Counts

Counts

x105 Component x105 84.0

84.0 85.0
3 2.5
85.0 83.0
2.5
83.0 2 81.0
2
81.0 1.5 82.0
1.5
82.0
1 1

0.5 0.5

0 0
2.85 2.9 2.95 2.85 2.9 2.95
Acquisition Time (min) Acquisition Time (min)

Page 10 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
5.0340 Solketal methyl ether 11891.0 65.1 1000450-54-6 C7H14O3
Component RT: 5.0340
Counts

x102 101.0
0.9
0.8 131.0
0.7 117.0
0.6
0.5
0.4
0.3 146.0
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
Solketal methyl ether (NIST20.L)
Counts

x102 131.0
0.9
0.8 43.0 71.0 101.0
0.7
0.6
0.5
0.4
0.3
0.2 59.0
29.0
0.1 83.0
115.0 145.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (4.9957-5.0671 min, 8 scans) LE.D
Counts

x102 101.1
0.9
0.8
131.1
0.7
0.6 116.9
0.5
0.4 86.0 89.0 145.9
0.3
0.2 91.1
0.1 97.1 128.0
0
80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Component RT: 5.0340 EIC Peaks
Counts

Counts

x103 Component x103 101.0

101.0 117.0
3 131.0 1 131.0
2.5 117.0 0.8 146.0
2 146.0
0.6
1.5
0.4
1
0.5 0.2

0 0
5 5.02 5.04 5.06 5 5.02 5.04 5.06
Acquisition Time (min) Acquisition Time (min)

Page 11 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.5660 Benzene, 1,3-bis(1,1-dimethylethyl)- 7580.7 78.9 1014-60-4 C14H22
Component RT: 18.5660
Counts

x102 175.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 190.0
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Benzene, 1,3-bis(1,1-dimethylethyl)- (NIST20.L)
Counts

x102 175.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 57.0
190.0
0.2
0.1 41.0 65.0 80.0 91.0 98.0105.0 115.0 147.0
51.0 131.0 159.0 181.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (18.5441-18.5951 min, 6 scans) LE.D
Counts

x102 175.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
91.1 190.1
0.1 102.8 115.0 127.9 146.9
0
80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200
Mass-to-Charge (m/z)
Component RT: 18.5660 EIC Peaks
Counts

Counts

x103 Component x103 175.0

175.0 176.0
3.5 2.5
3 176.0 190.0
2
2.5 190.0
2 1.5
1.5 1
1
0.5
0.5
0 0
18.55 18.6 18.56 18.58
Acquisition Time (min) Acquisition Time (min)

Page 12 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7207 Cyclononanone 51852.4 85.9 3350-30-9 C9H16O
Component RT: 21.7207
Counts

x102 83.1
0.9
97.1
0.8
0.7
0.6
0.5
0.4 111.0
0.3
140.1
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Cyclononanone (NIST20.L)
Counts

x102 55.0 98.0

0.9
0.8
0.7 41.0
0.6
0.5 84.0
0.4 69.0
0.3 111.0
27.0
0.2 140.0
0.1 93.0
34.0 48.0 63.0 107.0 116.0 125.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (21.6965-21.7781 min, 9 scans) LE.D
Counts

x102 83.1
97.1
0.9
0.8
0.7
0.6
0.5 111.1
0.4
0.3
140.1
0.2
0.1 125.2
91.1 155.1 168.3 177.1 207.0 220.1 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.7207 EIC Peaks
Counts

Counts

x104 Component x103 83.1

83.1 97.1
6
2.5 97.1 84.1
5
2 84.1 82.0
82.0 4 111.0
1.5
111.0 3
1
2
0.5 1
0
21.75 21.8 21.75 21.8
Acquisition Time (min) Acquisition Time (min)

Page 13 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.9403 Dodecane, 1-iodo- 46074.3 85.4 4292-19-7 C12H25I
Component RT: 21.9403
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1
0.3 113.1 127.1
0.2 155.1
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (21.9209-21.9924 min, 8 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 99.1
0.2 113.1 127.1
155.1 169.1
0.1 90.9 141.0 183.2 197.3 211.3 254.4 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 21.9403 EIC Peaks
Counts

Counts

x104 Component x104 85.1

85.1 99.1
1.2
2.5 99.1 113.1
1
2 113.1 127.1
0.8
127.1 84.1
1.5 0.6
84.1
1 0.4
0.5 0.2
0
21.9 21.95 21.9 21.95
Acquisition Time (min) Acquisition Time (min)

Page 14 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0981 2,4-Di-tert-butylphenol 185071.8 92.8 96-76-4 C14H22O
Component RT: 22.0981
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 206.2
0.1 91.0 115.0 128.0 163.1 175.2
147.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
2,4-Di-tert-butylphenol (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 57.0
0.2 41.0 206.0
0.1 29.0 163.0 175.0
15.0 51.0 65.0 74.0 91.0 107.0 128.0 147.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (22.0706-22.2066 min, 14 scans) LE.D
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 206.2
0.1 91.1 115.1 128.0 147.1 163.1 175.2 220.2 252.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.0981 EIC Peaks
Counts

Counts

x105 Component x104 191.2

191.2 206.2
1
206.2 5 192.1
0.8 192.1 163.1
4
0.6 163.1 175.2
3
175.2
0.4 2
0.2 1
0 0
22.1 22.15 22.1 22.15
Acquisition Time (min) Acquisition Time (min)

Page 15 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.3218 Dodecane, 1-iodo- 21694.1 88.7 4292-19-7 C12H25I
Component RT: 22.3218
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4 113.0
0.3 99.0
127.0 155.0
0.2 169.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (22.2882-22.3698 min, 9 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1
0.3 113.1 127.1
0.2 91.0 155.2 169.2
141.1 191.2
0.1 105.0 177.0 206.9 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.3218 EIC Peaks
Counts

Counts

x104 Component x103 85.0

85.0 99.0
1 113.0 5 113.0
99.0 4 127.0
0.8
127.0 155.0
0.6 3
155.0
0.4 2

0.2 1

0 0
22.3 22.32 22.34 22.36 22.3 22.32 22.34 22.36
Acquisition Time (min) Acquisition Time (min)

Page 16 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7666 2-Iodomethyl-5-methyltetrahydrofuran 4154.9 81.8 19056-49-6 C6H11IO
Component RT: 22.7666
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5 99.0
0.4
226.0
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
2-Iodomethyl-5-methyltetrahydrofuran (NIST20.L)
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5 43.0 55.0
0.4 99.0
0.3
0.2 67.0 226.0
0.1 108.0 127.0 141.0 169.0 211.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (22.7473-22.7779 min, 4 scans) LE.D
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4 99.1
0.3
0.2 113.2 127.2 226.4
90.9 141.0 155.1 191.2
0.1 104.9 169.3 206.9
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Component RT: 22.7666 EIC Peaks
Counts

Counts

x103 Component x103 85.0

4 85.0 3 99.0
3.5 99.0 226.0
2.5
3
226.0
2.5 2
2
1.5
1.5
1 1
0.5
0.5
0
0
22.75 22.8 22.76 22.77
Acquisition Time (min) Acquisition Time (min)

Page 17 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7978 5-Ethyl-1H-1,2,4-triazol-3-amine 14193.5 50.6 22819-05-2 C4H8N4
Component RT: 22.7978
Counts

x101 112.0

7
6
5
4 100.0
118.0
3
89.0
2
1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
5-Ethyl-1H-1,2,4-triazol-3-amine (NIST20.L)
Counts

x102 112.0
0.9
0.8
0.7
57.0
0.6
0.5
0.4
0.3
0.2 43.0
0.1 39.0 54.0 70.0 97.0
29.0 63.0 80.0 84.0 91.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (22.7781-22.8279 min, 4 scans) LE.D
Counts

x102 149.0
0.9
0.8
0.7
0.6
112.0
0.5
0.4 85.1 99.9
0.3 177.0
0.2 118.0
105.0
0.1 126.2 135.0 155.9 191.2
165.1 207.0 222.0
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Component RT: 22.7978 EIC Peaks
Counts

Counts

x103 Component x103 149.0

149.0 112.0
7
112.0 2.5 100.0
6
5 111.0 2 111.0

4 100.0 118.0
1.5
3 118.0
1
2
1 0.5

0 0
22.8 22.775 22.8 22.825
Acquisition Time (min) Acquisition Time (min)

Page 18 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.8030 Propyl sulfide 7481.8 52.5 111-47-7 C6H14S
Component RT: 22.8030
Counts

x102 111.0
0.9
0.8
0.7 118.0
100.0
0.6
0.5 89.0
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
Propyl sulfide (NIST20.L)
Counts

x102 43.0
0.9 89.0
0.8
0.7 27.0 41.0
47.0
0.6 118.0
0.5 76.0
0.4 39.0 61.0
0.3 45.0
0.2
29.0
0.1 55.0 59.0
35.0 63.0 67.0 71.0 87.0 103.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
+ Scan (22.7779-22.8289 min, 6 scans) LE.D
Counts

x102 149.0
0.9
0.8
0.7
0.6
112.0
0.5
85.2
0.4 99.9
0.3 177.0
0.2 105.0 118.0
0.1 126.2 141.1 155.9 191.2
169.0 207.0 222.0
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Component RT: 22.8030 EIC Peaks
Counts

Counts

x103 Component x103 100.0

111.0 111.0
0.8
2.5 118.0 0.7 118.0
2 100.0 0.6 89.0
89.0 0.5
1.5 0.4
1 0.3
0.2
0.5
0.1
0 0
22.78 22.8 22.82 22.84 22.78 22.8 22.82 22.84
Acquisition Time (min) Acquisition Time (min)

Page 19 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4429 Thiophene-2-carboxylic acid, 5- 1398.6 57.8 1000317-26-3 C10H10N2O3S
acetylamino-4-cyano-3-methyl-, methyl
ester
Component RT: 23.4429
Counts

x102 165.0
0.9
0.8
0.7 196.0
0.6
0.5
0.4 240.0
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
Thiophene-2-carboxylic acid, 5-acetylamino-4-cyano-3-methyl-, methyl ester (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6 196.0
0.5 165.0
0.4
0.3
0.2
0.1 58.0 110.0 138.0 238.0
33.0 83.0 94.0 125.0 151.0 181.0 207.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (23.4309-23.4615 min, 4 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 195.1
99.1
0.3 91.1 113.2
0.2 127.2 141.1 165.0 210.3
0.1 104.9 155.1 180.0
135.0 225.1 240.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
Component RT: 23.4429 EIC Peaks
Counts

Counts

x103 Component x102 165.0

165.0 196.0
1.2 6
196.0 240.0
1 5
240.0
0.8 4
0.6 3
0.4 2
0.2 1
0 0
23.42 23.44 23.46 23.44 23.45
Acquisition Time (min) Acquisition Time (min)

Page 20 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4498 9,9-Dimethyl-9-silafluorene 8885.4 79.1 13688-68-1 C14H14Si
Component RT: 23.4498
Counts

x102 195.0
0.9
0.8
0.7
0.6 210.1
0.5
0.4 165.0
0.3
0.2
0.1 187.0
0
145 150 155 160 165 170 175 180 185 190 195 200 205 210 215 220
Mass-to-Charge (m/z)
9,9-Dimethyl-9-silafluorene (NIST20.L)
Counts

x102 195.0
0.9
0.8
0.7
210.0
0.6
0.5
0.4
0.3 165.0
0.2
0.1 181.0 193.0
152.0
0
145 150 155 160 165 170 175 180 185 190 195 200 205 210 215 220
Mass-to-Charge (m/z)
+ Scan (23.4309-23.4615 min, 4 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 195.1
99.1
0.3 91.1 113.2
0.2 127.2 141.1 165.0 210.3
0.1 104.9 155.1 180.0
135.0 225.1 240.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
Component RT: 23.4498 EIC Peaks
Counts

Counts

x103 Component x103 195.0

195.0 210.1
3.5 1.4
3 210.1 165.0
1.2
2.5 165.0 1 196.1
2 196.1 0.8 240.1
1.5 240.1 0.6
1 0.4
0.5 0.2
0 0
23.45 23.5 23.45 23.5
Acquisition Time (min) Acquisition Time (min)

Page 21 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.5418 Dodecane, 1-iodo- 88499.2 86.9 4292-19-7 C12H25I
Component RT: 23.5418
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
99.1
0.4 113.1
0.3
127.1
0.2 141.1 155.1
0.1 169.1 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.5125-23.6145 min, 11 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1
0.3 113.1
0.2 127.2 155.1
0.1 105.1 141.2
91.0 169.1 183.2 197.2 211.1
147.0 232.3 253.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 23.5418 EIC Peaks
Counts

Counts

x104 Component x104 85.1

5 85.1 99.1
99.1 1.6 113.1
4 1.4
113.1 127.1
1.2
3 127.1 1 84.1
2 84.1 0.8
0.6
1 0.4
0.2
0
23.55 23.6 23.55 23.6
Acquisition Time (min) Acquisition Time (min)

Page 22 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.8053 4,4-Dimethyl octane 28124.0 77.9 15869-95-1 C10H22
Component RT: 23.8053
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1
113.1
0.3
127.1
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
4,4-Dimethyl octane (NIST20.L)
Counts

x102 57.0
0.9 43.0
0.8 85.0
0.7
0.6
0.5
0.4
0.3 99.0
0.2 29.0 71.0
0.1 127.0
15.0 33.0 77.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (23.7573-23.8593 min, 11 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 113.1
0.3 99.1 127.2
91.1
0.2 141.2 155.1 169.1
0.1 104.9 119.0 197.0
179.9 246.1 280.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.8053 EIC Peaks
Counts

Counts

x104 Component x103 85.1

85.1 99.1
1.2 7
99.1 113.1
1 6
113.1 127.1
5
0.8
84.1 84.1
4
0.6 127.1
3
0.4
2
0.2
1
0
23.8 23.85 23.9 23.8 23.85 23.9
Acquisition Time (min) Acquisition Time (min)

Page 23 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.8917 Pyridin-2,6-diol, diacetate 6945.7 79.8 1010153-09-2 C9H9NO4
Component RT: 23.8917
Counts

x102 83.1
0.9
111.0
0.8
0.7
0.6 153.0
0.5
0.4
0.3
0.2
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Pyridin-2,6-diol, diacetate (NIST20.L)
Counts

x102 111.0
0.9
0.8
0.7
0.6
43.0
0.5
0.4
0.3 153.0
83.0
0.2
0.1 39.0 93.0
47.0 55.0 60.0 65.0 124.0 136.0 147.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (23.8696-23.9002 min, 4 scans) LE.D
Counts

x102 85.2
0.9
0.8
0.7 111.2
0.6 97.1
0.5
0.4
125.1 155.0
0.3
0.2 91.1 141.2
118.9 169.2 195.1 210.1 225.1 238.4
0.1 132.2 183.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
Component RT: 23.8917 EIC Peaks
Counts

Counts

x103 Component x103 83.1

83.1 111.0
1.6
2.5 111.0 153.0
1.4
2 153.0 1.2 224.3
224.3 1
1.5 0.8
1 0.6
0.4
0.5
0.2
0 0
23.88 23.9 23.88 23.9
Acquisition Time (min) Acquisition Time (min)

Page 24 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.0266 D-Alanine, N-(4-anisoyl)-, heptadecyl 15260.7 56.6 1000348-50-0 C28H47NO4
ester
Component RT: 24.0266
Counts

x102 111.0
0.9
0.8 178.0
0.7 140.0
0.6
0.5
0.4 85.0
0.3
0.2
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500 520
Mass-to-Charge (m/z)
D-Alanine, N-(4-anisoyl)-, heptadecyl ester (NIST20.L)
Counts

x102 135.0
0.9
0.8
0.7 178.0
0.6
0.5
0.4
0.3
0.2
0.1 43.0 77.0 121.0 148.0 205.0 326.0 461.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500 520
Mass-to-Charge (m/z)
+ Scan (24.0022-24.1042 min, 11 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4
111.1
0.3
0.2 103.0
91.1 135.0 178.1
0.1 120.0 153.1 191.2 207.0 219.0 254.2
239.3 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.0266 EIC Peaks
Counts

Counts

x103 Component x103 85.0

7 111.0 3.5 111.0

6 178.0 3 178.0
5 140.0 2.5 140.0
4 135.0 2 135.0
3 85.0 1.5
2 1
1 0.5
0 0
24 24.05 24 24.05
Acquisition Time (min) Acquisition Time (min)

Page 25 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.1952 Succinylacetone tbo-tms pk3 2921.5 55.4 1000332-28-2 C18H36N2O4Si
Component RT: 24.1952
Counts

x102 120.0
0.9
0.8 138.0
0.7
0.6
0.5 228.0
0.4
0.3
0.2
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420
Mass-to-Charge (m/z)
Succinylacetone tbo-tms pk3 (NIST20.L)
Counts

x102 228.0
0.9 138.0
0.8
0.7
0.6
0.5 57.0
0.4
0.3
41.0 73.0
0.2
29.0 153.0 212.0
0.1 110.0 129.0 245.0 372.0
15.0 82.0 172.0 202.0 282.0 316.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420
Mass-to-Charge (m/z)
+ Scan (24.1756-24.2164 min, 5 scans) LE.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
85.1
0.4
0.3 97.1 120.0 133.1
0.2 178.0
110.9 191.2 206.9
0.1 147.1 169.3 228.2
253.0 280.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.1952 EIC Peaks
Counts

Counts

x103 Component x103 120.0

120.0 138.0
2 0.9
138.0 0.8 228.0
1.75
1.5 228.0 0.7 229.0
0.6
1.25 229.0
0.5
1
0.4
0.75 0.3
0.5 0.2
0.25 0.1
0 0
24.18 24.2 24.22 24.18 24.19 24.2 24.21
Acquisition Time (min) Acquisition Time (min)

Page 26 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.5114 Phthalic acid, 2-chloropropyl isobutyl 11070.0 69.7 1000356-82-4 C15H19ClO4
ester
Component RT: 24.5114
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 104.0
243.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Phthalic acid, 2-chloropropyl isobutyl ester (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
29.0 41.0 57.0 76.0 93.0 104.0 121.0 132.0 167.0 205.0 225.0 243.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (24.5021-24.5429 min, 5 scans) LE.D
Counts

x102 149.0
0.9
0.8
0.7 85.1
0.6
0.5
0.4
0.3
0.2 81.1 97.0
113.2 133.0 207.0 223.0
0.1 155.2 169.3 183.3 197.0 243.2 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.5114 EIC Peaks
Counts

Counts

x103 Component x103 149.0

149.0 104.0
7 6
104.0 243.0
6 5
243.0
5
4
4
3
3
2 2
1 1
0 0
24.5 24.52 24.54 24.5 24.52 24.54
Acquisition Time (min) Acquisition Time (min)

Page 27 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.7683 Dodecane, 1-iodo- 87636.3 83.4 4292-19-7 C12H25I
Component RT: 24.7683
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
99.0 113.0
0.4
0.3 127.0 155.0
0.2 141.0 169.0
0.1 183.0 211.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (24.7367-24.8592 min, 13 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.2
113.2
0.3 205.1
127.1 141.2 220.2
0.2 155.1 177.0
0.1 91.0 232.1 261.1 281.0 340.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.7683 EIC Peaks
Counts

Counts

x104 Component x104 85.0

4 85.0 99.0
3.5 99.0 1.2 113.0
3 113.0 1 127.0
2.5 0.8
127.0 155.0
2
155.0 0.6
1.5
1 0.4
0.5 0.2
0
24.7 24.8 24.7 24.75 24.8 24.85
Acquisition Time (min) Acquisition Time (min)

Page 28 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.8225 4-Anilinoquinazoline 9777.9 57.0 34923-95-0 C14H11N3
Component RT: 24.8225
Counts

x102 220.0
177.0
0.9
0.8
0.7
0.6 203.0
0.5
0.4
0.3 136.0
0.2 187.0
160.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
4-Anilinoquinazoline (NIST20.L)
Counts

x102 220.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 77.0 92.0 102.0
28.0 39.0 51.0 65.0 118.0 129.0 139.0 151.0 166.0 176.0 192.0 203.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (24.8081-24.8388 min, 4 scans) LE.D
Counts

x102 205.1
85.1
0.9 220.2
0.8
0.7 177.0
0.6
0.5 189.2
0.4 104.9
91.1 232.1
0.3 127.1
141.1 163.1 261.1 281.0
0.2
0.1 253.0 340.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.8225 EIC Peaks
Counts

Counts

x103 Component x103 220.0

220.0 177.0
6 1.6
177.0 203.0
1.4
5 203.0 222.0
1.2
4 222.0 1 221.0
3 221.0 0.8
0.6
2
0.4
1 0.2
0 0
24.82 24.84 24.86 24.82 24.84
Acquisition Time (min) Acquisition Time (min)

Page 29 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.8270 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca- 36872.7 62.7 82304-66-3 C17H24O3
6,9-diene-2,8-dione
Component RT: 24.8270
Counts

x102 205.1
0.9
0.8
0.7 217.2
0.6
0.5 175.2
189.2
0.4
232.1
0.3 91.0
0.2 261.1
159.0
0.1 136.1 276.2
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione (NIST20.L)
Counts

x102 205.0
0.9
0.8
0.7 217.0
0.6 57.0
0.5 175.0 189.0
0.4
232.0
0.3 41.0 91.0 107.0
77.0 135.0 161.0 261.0
0.2
0.1 276.0
18.0 29.0 243.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.7979-24.8490 min, 6 scans) LE.D
Counts

x102 205.1
85.1
0.9 220.2
0.8
0.7 177.0
0.6
0.5 99.1 189.2
0.4 91.1 232.1
113.2
0.3 127.1 141.2 155.2
261.1 281.0
0.2
0.1 253.0 340.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.8270 EIC Peaks
Counts

Counts

x104 Component x103 205.1

205.1 4 217.2
2.5
217.2 3.5 175.2
2 3
175.2 189.2
2.5
1.5 220.2 220.2
2
189.2
1 1.5
1
0.5
0.5
0 0
24.82 24.84 24.82 24.84
Acquisition Time (min) Acquisition Time (min)

Page 30 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9043 2-Propenoic acid, 3-(2,2-dimethyl-1,3- 17211.5 59.7 66601-82-9 C9H14O4
dioxolan-4-yl)-, methyl ester, (s)-
Component RT: 24.9043
Counts

x102 129.0
0.9
0.8
0.7 97.1
87.1
0.6 171.1
0.5 115.0
0.4
0.3 199.2
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
2-Propenoic acid, 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-, methyl ester, (s)- (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5 97.0
0.4 171.0
0.3 72.0
0.2 83.0 129.0
27.0 59.0
0.1 155.0
87.0 111.0 121.0 139.0 186.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (24.8898-24.9204 min, 4 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7 213.2
0.6 129.0
256.2
0.5 97.1 185.1
277.2
0.4
0.3 115.0 157.1 171.1
0.2 143.0 199.2 227.1 292.2
0.1 239.0 263.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320
Mass-to-Charge (m/z)
Component RT: 24.9043 EIC Peaks
Counts

Counts

x104 Component x103 129.0

129.0 97.1
1 97.1 2.5 87.1
0.8 87.1 2 115.0
171.1 171.1
0.6 1.5
115.0
0.4 1
0.2 0.5
0 0
24.9 24.95 24.9 24.92
Acquisition Time (min) Acquisition Time (min)

Page 31 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9053 Adipic acid, hexyl 2-methylbutyl ester 22930.3 56.7 1000324-67-5 C17H32O4
Component RT: 24.9053
Counts

x102 129.0
0.9
0.8 97.0
0.7
0.6
115.0 171.0
0.5
0.4 213.0
0.3 157.0 199.0
0.2 257.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Adipic acid, hexyl 2-methylbutyl ester (NIST20.L)
Counts

x102 129.0
0.9
0.8
0.7
0.6
0.5 213.0
0.4
0.3
111.0 199.0
0.2 43.0 71.0 87.0
55.0 101.0
0.1
29.0 157.0 171.0 231.0 257.0 271.0 301.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (24.8898-24.9204 min, 4 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7 213.2
0.6 129.0
256.2
0.5 97.1 185.1
277.2
0.4
0.3 115.0 157.1 171.1
0.2 143.0 199.2 227.1 292.2
0.1 239.0 263.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320
Mass-to-Charge (m/z)
Component RT: 24.9053 EIC Peaks
Counts

Counts

x104 Component x103 129.0

129.0 97.0
1.4
97.0 2.5 87.0
1.2
87.0 2 115.0
1
0.8 171.0 171.0
1.5
0.6 115.0
1
0.4
0.2 0.5
0 0
24.9 24.95 24.9 24.92
Acquisition Time (min) Acquisition Time (min)

Page 32 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9821 4-Heptanone, 2,2,3,3,5,5,6,6- 30996.6 75.7 16424-66-1 C15H30O
octamethyl-
Component RT: 24.9821
Counts

x102 99.0
0.9
0.8
0.7
0.6
0.5
127.0
0.4
0.3 113.0
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
4-Heptanone, 2,2,3,3,5,5,6,6-octamethyl- (NIST20.L)
Counts

x102 57.0
0.9
0.8
0.7
0.6 99.0
0.5
0.4
0.3
43.0 113.0
0.2
127.0
0.1 69.0 83.0 95.0
137.0 149.0 170.0 226.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (24.9612-25.0331 min, 8 scans) LE.D
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
85.1
0.2
0.1 99.0 113.1 127.1 223.1
91.0 141.2 155.1 169.1 191.1 207.0 239.2 256.2 267.1 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.9821 EIC Peaks
Counts

Counts

x104 Component x103 99.0

99.0 113.0
127.0 2.5 127.0
0.8
113.0
2
0.6
1.5
0.4
1
0.2

0 0.5
24.9 24.95 25 24.9 24.95 25
Acquisition Time (min) Acquisition Time (min)

Page 33 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9821 6-Dodecanone 30996.6 73.8 6064-27-3 C12H24O
Component RT: 24.9821
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1 113.1
0.3 127.1
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
6-Dodecanone (NIST20.L)
Counts

x102 43.0
0.9
71.0
0.8
0.7 58.0
0.6
0.5 99.0 113.0
0.4 85.0
0.3
29.0
0.2
0.1 81.0 95.0 127.0 141.0
14.0 155.0 184.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (24.9612-25.0331 min, 8 scans) LE.D
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
85.1
0.2
0.1 99.0 113.1 127.1 223.1
91.0 141.2 155.1 169.1 191.1 207.0 239.2 256.2 267.1 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.9821 EIC Peaks
Counts

Counts

x104 Component x103 85.1

85.1 6 99.1
99.1 113.1
0.8 5
113.1 127.1
0.6 4
127.1
3
0.4
2
0.2
1
0
24.9 24.95 25 24.9 24.95 25
Acquisition Time (min) Acquisition Time (min)

Page 34 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.0056 Phthalic acid, 6-ethyl-3-octyl butyl ester 68364.4 90.4 1000315-17-4 C22H34O4
Component RT: 25.0056
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 104.0 122.0 205.0 223.0
160.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
Phthalic acid, 6-ethyl-3-octyl butyl ester (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 205.0 223.0
41.0 57.0 76.0 104.0 121.0 140.0 167.0 289.0 307.0 362.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
+ Scan (24.9770-25.1346 min, 16 scans) LE.D
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 85.1
0.2
0.1 99.0 113.1 127.2 207.0 223.1
141.2 169.1 191.0 243.2 267.0 281.0 326.9 340.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 25.0056 EIC Peaks
Counts

Counts

x104 Component x104 149.0

4 149.0 3 150.0
3.5 150.0 2.5 223.0
3 223.0 205.0
2
2.5 205.0 104.0
2 1.5
104.0
1.5 1
1
0.5 0.5
0 0
25 25.05 25.1 25 25.05 25.1
Acquisition Time (min) Acquisition Time (min)

Page 35 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.6956 Neophytadiene 109460.7 81.6 504-96-1 C20H38
Component RT: 25.6956
Counts

x102 123.1
0.9
83.1
0.8 95.0
0.7 109.0
0.6
0.5
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Neophytadiene (NIST20.L)
Counts

x102 68.0
0.9
0.8 82.0
95.0
0.7 57.0
0.6 43.0 123.0
0.5
0.4
0.3 109.0
0.2
0.1 29.0 137.0
151.0 179.0 193.0 263.0 278.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.6447-25.8182 min, 18 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7 95.0
0.6
0.5 123.1 207.0
0.4 113.1
0.3 155.1 281.1
0.2 169.1
0.1 253.1 341.0
222.1 405.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.6956 EIC Peaks
Counts

Counts

x104 Component x103 123.1

123.1 83.1
2
83.1 2.5 95.0
1.75
1.5 95.0 2 97.1
1.25 97.1 82.0
1.5
1 82.0
0.75 1
0.5
0.5
0.25
0 0
26 26.5 26 26.5
Acquisition Time (min) Acquisition Time (min)

Page 36 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8053 trans-Cyclohexane-1,4-dimethanol, 21593.0 78.5 10412-78-9 C12H20O4
diacetate
Component RT: 25.8053
Counts

x102 80.0 93.0

0.9 108.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 84.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
trans-Cyclohexane-1,4-dimethanol, diacetate (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7 108.0
0.6 79.0 93.0
0.5
0.4
0.3 67.0
0.2
0.1 55.0 61.0 73.0
29.0 126.0 138.0 150.0 168.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (25.7773-25.8590 min, 9 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5 99.0
0.4 207.0
127.1
0.3
0.2 155.1
183.2 253.1 281.1
0.1 222.0 340.9 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8053 EIC Peaks
Counts

Counts

x104 Component x103 95.0

93.0 93.0
1.2 2.5
80.0 81.0
1 2
95.0 108.0
0.8 1.5
108.0 80.0
0.6 81.0
1
0.4
0.2 0.5

0 0
25.8 25.85 25.9 25.8 25.85
Acquisition Time (min) Acquisition Time (min)

Page 37 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8060 Silabenzene,1-methyl- 14586.6 74.8 63878-65-9 C6H8Si
Component RT: 25.8060
Counts

x102 93.0
0.9
108.0
0.8
0.7
0.6
0.5 81.0
0.4
0.3
0.2
0.1 84.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
Silabenzene,1-methyl- (NIST20.L)
Counts

x102 93.0
0.9
0.8
0.7 108.0
0.6
67.0
0.5 26.0 43.0
0.4 39.0 53.0
0.3
0.2 55.0
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
+ Scan (25.7773-25.8590 min, 9 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5 99.0
0.4 207.0
127.1
0.3
0.2 155.1
183.2 253.1 281.1
0.1 222.0 340.9 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8060 EIC Peaks
Counts

Counts

x103 Component x103 93.0

8 93.0 81.0
7 108.0 2 108.0
6 1.75
81.0 107.1
5 1.5
107.1 1.25 222.1
4 1
222.1
3 0.75
2 0.5
1 0.25
0 0
25.8 25.85 25.9 25.8 25.85
Acquisition Time (min) Acquisition Time (min)

Page 38 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8181 Dodecane, 1-iodo- 82814.1 82.2 4292-19-7 C12H25I
Component RT: 25.8181
Counts

x102 85.1
0.9
0.8
0.7 99.1 113.1
0.6
0.5
0.4 127.1
0.3 169.1
0.2 139.0 155.1
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (25.7773-25.8488 min, 8 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5 99.0
0.4 207.0
127.1
0.3
0.2 155.1
183.2 253.1 281.1
0.1 222.0 340.9 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8181 EIC Peaks
Counts

Counts

x104 Component x103 85.1

85.1 5 99.1
1 113.1 113.1
4
0.8 99.1 127.1
127.1 3 169.1
0.6
169.1 2
0.4

0.2 1

0 0
25.8 26 25.8 26
Acquisition Time (min) Acquisition Time (min)

Page 39 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8716 Adipic acid, isobutyl octyl ester 6022.2 58.3 1000324-09-8 C18H34O4
Component RT: 25.8716
Counts

x102 129.0
0.9
0.8
0.7
0.6
0.5
241.2
0.4 185.1
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Adipic acid, isobutyl octyl ester (NIST20.L)
Counts

x102 129.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 57.0 185.0
241.0
111.0
0.2 87.0
41.0
0.1 29.0 71.0 156.0
171.0 199.0213.0 259.0 299.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (25.8590-25.9202 min, 6 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7 99.1
0.6 207.0
0.5
129.1
0.4
0.3 111.1 284.2
141.1 241.2
0.2 155.1 185.2 341.0
169.2
0.1 227.1 267.1 330.9 355.1
315.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.8716 EIC Peaks
Counts

Counts

x103 Component x103 129.0

129.0 185.1
3.5 2
241.2 1.75 241.2
3
185.1 1.5
2.5
1.25
2
1
1.5 0.75
1 0.5
0.5 0.25
0 0
25.86 25.88 25.9 25.92 25.86 25.88 25.9 25.92
Acquisition Time (min) Acquisition Time (min)

Page 40 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8728 D-Alanine, N-(2,5- 11019.2 65.5 1000347-80-2 C19H23F6NO3
ditrifluoromethylbenzoyl)-, heptyl ester
Component RT: 25.8728
Counts

x102 129.0
0.9 284.0
0.8
0.7
0.6
0.5 185.0 241.0
0.4
0.3
0.2 227.0
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, heptyl ester (NIST20.L)
Counts

x102 241.0 284.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 213.0
29.0 57.0 97.0 163.0 264.0 330.0
125.0 427.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
+ Scan (25.8590-25.9202 min, 6 scans) LE.D
Counts

x102 85.1
0.9
0.8
0.7 99.1
0.6 207.0
0.5
129.1
0.4
0.3 111.1 284.2
141.1 241.2
0.2 155.1 185.2 341.0
169.2
0.1 227.1 267.1 330.9 355.1
315.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.8728 EIC Peaks
Counts

Counts

x103 Component x103 129.0

129.0 284.0
6 2
284.0 1.75 185.0
5
185.0 1.5 241.0
4
241.0 1.25 285.0
3 1
285.0
2 0.75
0.5
1 0.25
0 0
25.9 25.86 25.88 25.9 25.92
Acquisition Time (min) Acquisition Time (min)

Page 41 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.5256 6,6-DIMETHYL-2- 57898.5 82.5 473-00-7 C11H16
VINYLBICYCLO[3.1.1]HEPT-2-ENE
Component RT: 26.5256
Counts

x102 91.0
0.9
0.8
0.7 105.1
0.6
0.5
148.0
0.4 119.1
0.3
0.2 133.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
6,6-DIMETHYL-2-VINYLBICYCLO[3.1.1]HEPT-2-ENE (NIST20.L)
Counts

x102 105.0
0.9
0.8
0.7
0.6
0.5
0.4
91.0
0.3
0.2 40.0 79.0 133.0
23.0 148.0
0.1 55.0 65.0 119.0
29.0 36.0 70.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.4813-26.6130 min, 13 scans) LE.D
Counts

x102 91.1
0.9
0.8
0.7 105.1 207.0 281.1
0.6
0.5
0.4 148.0
0.3 119.1
253.0
0.2
190.9 341.0
0.1 165.0 267.0 405.1 428.8
239.2 314.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.5256 EIC Peaks
Counts

Counts

x104 Component x103 91.0

91.0 105.1
2.5 7
105.1 119.1
6
2 148.0 148.0
5
1.5 92.1 92.1
4
119.1 3
1
2
0.5
1
0 0
26.5 26.6 26.5 26.6
Acquisition Time (min) Acquisition Time (min)

Page 42 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.5258 Cyclopropane, (R,R)-1-((Z),(Z)-hexa- 37280.3 82.4 77210-41-4 C11H16
1',3'-dienyl)-2-ethenyl-
Component RT: 26.5258
Counts

x102 91.0
0.9
0.8
0.7 105.0
0.6
0.5
148.0
0.4 119.0
0.3
0.2 133.0
115.0
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
Cyclopropane, (R,R)-1-((Z),(Z)-hexa-1',3'-dienyl)-2-ethenyl- (NIST20.L)
Counts

x102 79.0
91.0
0.9
0.8
0.7
41.0
0.6
0.5
66.0
0.4 105.0
0.3 119.0
27.0
0.2 148.0
0.1 55.0 133.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.5119-26.5425 min, 3 scans) LE.D
Counts

x102 91.1
0.9
0.8 207.1
105.1
0.7
0.6
0.5
0.4 148.0
119.1
0.3
129.0 281.1
0.2
190.9 253.0 341.0
0.1
314.9 405.2 429.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.5258 EIC Peaks
Counts

Counts

x104 Component x103 91.0

91.0 105.0
2 7
1.75 105.0 119.0
6
1.5 148.0 148.0
5
1.25 119.0 133.0
1 4
133.0 3
0.75
0.5 2
0.25 1
0 0
26.5 26.55 26.6 26.5 26.55 26.6
Acquisition Time (min) Acquisition Time (min)

Page 43 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.9234 Isophthalic acid, 3,5-difluorophenyl 2101.5 65.2 1010344-37-5 C22H24F2O4
octyl ester
Component RT: 26.9234
Counts

x102 261.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Isophthalic acid, 3,5-difluorophenyl octyl ester (NIST20.L)
Counts

x102 261.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 149.0
29.0 41.0 55.0 69.0 83.0 104.0 133.0 162.0 177.0 279.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (26.9098-26.9506 min, 5 scans) LE.D
Counts

x102 207.0
0.9
0.8
0.7
0.6
0.5 281.0
0.4
0.3 179.0 253.0
85.1
0.2 132.9
99.2 193.1 341.0
0.1 165.0 223.0 315.2 414.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.9234 EIC Peaks
Counts

Counts

x103 Component x102 261.0

1.4 261.0 6 262.0
1.2 262.0 344.0
5
1 344.0 263.0
4
0.8 263.0
3
0.6
0.4 2

0.2 1
0 0
26.92 26.93 26.94 26.92 26.93 26.94
Acquisition Time (min) Acquisition Time (min)

Page 44 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.3600 2-(4-Methoxy-phenoxy)-6-methyl-4- 2626.3 62.5 1000317-86-4 C22H18N2O2
phenyl-quinazoline
Component RT: 27.3600
Counts

x102 341.9
0.9
0.8
0.7
0.6
0.5 328.9
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
2-(4-Methoxy-phenoxy)-6-methyl-4-phenyl-quinazoline (NIST20.L)
Counts

x102 341.0
0.9
0.8
0.7
0.6
0.5 77.0
0.4
0.3
0.2 327.0
51.0 210.0 265.0 300.0
0.1 32.0 171.0 190.0
92.0 115.0 141.0 235.0 256.0 282.0 314.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
+ Scan (27.3485-27.3893 min, 5 scans) LE.D
Counts

x102 207.1
0.9
0.8
0.7
0.6
0.5 281.0
0.4 253.0
85.1
0.3 341.0
0.2 105.1 147.0 190.9
327.1 429.0
0.1 164.8 265.0 355.1
239.1 314.9 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.3600 EIC Peaks
Counts

Counts

x103 Component x103 341.0

341.9 0.9 341.9
1
341.0 0.8 328.9
0.8 328.9 0.7
0.6
0.6 0.5
0.4
0.4
0.3
0.2 0.2
0.1
0 0
27.35 27.4 27.35 27.375 27.4
Acquisition Time (min) Acquisition Time (min)

Page 45 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.8433 Benzene, 1-hexynyl- 15289.0 76.4 1129-65-3 C12H14
Component RT: 27.8433
Counts

x102 128.0
0.9
0.8 115.0
0.7
0.6 143.1
0.5
0.4 102.0 158.1
0.3
0.2
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Benzene, 1-hexynyl- (NIST20.L)
Counts

x102 115.0
0.9
0.8
0.7
0.6 129.0 143.0
158.0
0.5
0.4
0.3
102.0
0.2
39.0 63.0 89.0
0.1 51.0 69.0 77.0
98.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (27.8280-27.8586 min, 3 scans) LE.D
Counts

x102 207.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 281.1
129.1
0.2 91.1 193.0
142.9 253.0 341.0
0.1 169.1 405.0 429.2
225.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.8433 EIC Peaks
Counts

Counts

x103 Component x103 129.0

128.0 128.0
7
129.0 1.4 115.0
6
115.0 1.2 143.1
5
1
4 143.1 117.0
0.8
3 117.0
0.6
2 0.4
1 0.2
0 0
27.85 27.9 27.85 27.9
Acquisition Time (min) Acquisition Time (min)

Page 46 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.0144 Dicyclohexyl phthalate 7416.6 81.5 84-61-7 C20H26O4
Component RT: 28.0144
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4 167.0
0.3
0.2
0.1 249.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Dicyclohexyl phthalate (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
167.0
0.3
0.2
0.1 55.0 67.0 83.0 93.0 104.0 249.0
29.0 41.0 122.0 231.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (27.9912-28.0524 min, 6 scans) LE.D
Counts

x102 207.1
0.9
0.8
0.7
0.6
0.5
0.4 281.1
0.3
0.2 96.0 148.9
191.0 253.2
0.1 110.9 167.0 341.0
239.1 315.0 405.1 429.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.0144 EIC Peaks
Counts

Counts

x103 Component x103 149.0

149.0 167.0
1.6 1
167.0 249.0
1.4
249.0 0.8
1.2
1 0.6
0.8
0.6 0.4
0.4 0.2
0.2
0 0
28 28.05 28 28.05
Acquisition Time (min) Acquisition Time (min)

Page 47 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.1368 Triphenylphosphine oxide 6177.0 70.1 791-28-6 C18H15OP
Component RT: 28.1368
Counts

x102 277.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 201.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Triphenylphosphine oxide (NIST20.L)
Counts

x102 277.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 77.0
0.2 201.0
51.0 183.0
0.1 152.0
39.0 63.0 95.0 107.0 133.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (28.1034-28.2156 min, 12 scans) LE.D
Counts

x102 207.0
0.9
0.8
0.7
0.6
0.5 281.1
0.4
0.3 253.0
96.0 135.1 341.0
0.2 113.0 147.1 192.9
0.1 165.0 267.0 328.9 355.2 405.2 429.0
223.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.1368 EIC Peaks
Counts

Counts

x103 Component x103 277.2

2.25 277.2 278.0
1.4
2 278.0 201.1
1.75 1.2
201.1
1.5 1
1.25 0.8
1 0.6
0.75
0.4
0.5
0.25 0.2
0 0
28.15 28.2 28.15 28.2
Acquisition Time (min) Acquisition Time (min)
File Name HE1.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Sample Name Sample Type Sample
Method Path Name Method Version
Acq. Method File CHIET THUC VAT_CHUAN_1 Acq. Method Path D:\MassHunter\GCMS\1\methods\THAY HA_CHIET MAU
THUC VAT\
Page 48 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
File Name HE1.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Acq. Date-Time 10/20/2023 10:46:42 AM Acq. Operator
Instrument Name GCMS-PAL-EI Dil. 1

Component RT Compound Name CAS# Formula Component Match Factor Estimated

Area Conc.
2.0488 Arabinopyranoside, methyl, 2,3-diacetate 4-p- 29919-81-1 C17H22O9S 14391.7 51.1
toluenesulfonate, .beta.-L-
2.0510 4,4,6-Trimethyltetrahydro-1,3-oxazin-2-one 27830-77-9 C7H13NO2 5693.4 58.1
2.0649 Furan-2-carboxamide, N-ethyl-N-(3-methylphenyl)- 1000308-20-3 C14H15NO2 1354.6 51.4
10.5473 2(1H)-Pyridinone, 1,6-dimethyl- 15031-43-3 C7H9NO 21694.6 78.8
11.4648 Pyrazinamide 98-96-4 C5H5N3O 48415.8 95.2
11.4732 4-Fluorobenzoic acid, tridec-2-ynyl ester 1010299-15-9 C20H27FO2 36586.2 77.3
18.9139 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- 28564-83-2 C6H8O4 8932.3 74.8
21.5442 2-Acetonylcyclopentanone 60415-94-3 C8H12O2 75414.2 82.5
21.7856 Dodecane, 1-iodo- 4292-19-7 C12H25I 55306.8 87.8
21.9600 2,4-Di-tert-butylphenol 96-76-4 C14H22O 222134.6 93.0
22.0964 4-Fluoro-2-trifluoromethylbenzoic acid, isohexyl ester 1000338-82-2 C14H16F4O2 76631.8 59.0
22.2009 4,4-Dimethyl octane 15869-95-1 C10H22 23478.7 73.3
22.2011 Dodecane, 1-iodo- 4292-19-7 C12H25I 29156.5 86.7
22.3511 Cyclohexane, 1-ethyl-1,4-dimethyl-, trans- 62238-32-8 C10H20 127042.5 57.7
22.5259 N-(2-Hydroxyethyl)-4-cyclohexene-1,2-dicarboximide 15458-48-7 C10H13NO3 161533.3 69.6
22.5260 2,4-Diamino-5-[3,4,5-trimethoxybenzoxy]pyrimidine 35967-20-5 C14H16N4O5 104197.8 57.2
22.7084 Phthalic acid, ethyl 4-methylhept-3-yl ester 1000377-93-6 C18H26O4 15016.8 55.5
22.8424 .epsilon.-N-Formyl-L-lysine 1190-48-3 C7H14N2O3 207456.3 68.9
22.8439 N-Cyanomethyl-N-methylacetamide 28741-21-1 C5H8N2O 119866.0 84.8
23.2273 4-[N-(4-Methylbenzamido)acetyl]morpholine 51769-88-1 C14H18N2O3 13279.4 55.5
23.4944 Decane, 1-iodo- 2050-77-3 C10H21I 95501.1 84.2
23.7665 Dodecane, 1-iodo- 4292-19-7 C12H25I 46524.4 88.7
23.9847 Pyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione, 4,5,6,8- 1000273-03-6 C8H12N4O2 37071.4 61.6
tetrahydro-4,5-dimethyl-
24.1143 2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3- 77846-84-5 C13H18O3 222633.8 86.8
oxo-1-butenyl)-
24.2576 4-(Chloromethyl)-1-isopropylpyrazole 1000444-84-3 C7H11ClN2 76109.0 61.2
24.5572 trans-4-Methoxy-3-buten-2-one 51731-17-0 C5H8O2 165969.9 80.9
24.5836 Benzenepropanenitrile 645-59-0 C9H9N 89357.4 71.3
24.6216 1,2,3-Propanetriol, 1-acetate 106-61-6 C5H10O4 493564.7 94.6
24.7372 1,3-Dioxolane, 2-(3-chloropropyl)-2-methyl- 5978-08-5 C7H13ClO2 7059.5 56.9
24.7553 Dodecane, 1-iodo- 4292-19-7 C12H25I 135699.0 79.2
24.8085 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)- 6738-27-8 C16H24O 66433.2 61.4
4-ethylidene-
24.9003 Adipic acid, 2,4-dimethylpent-3-yl isohexyl ester 1000349-77-9 C19H36O4 229866.6 58.8
24.9702 1,1,3-Trimethylsilacyclohexane 101772-53-6 C8H18Si 31302.7 75.1
24.9704 Decane, 1-iodo- 2050-77-3 C10H21I 34731.6 77.4
24.9933 Phthalic acid, 6-ethyl-3-octyl butyl ester 1000315-17-4 C22H34O4 102748.7 88.4
25.6903 Diisopropylaminoacetonitrile 19699-38-8 C8H16N2 37730.4 65.7
25.6903 Methenamine 100-97-0 C6H12N4 38497.4 67.1
25.6933 Neophytadiene 504-96-1 C20H38 118613.8 86.7
25.7886 Pentafluoro-1-propanol, TBDMS derivative 1000376-28-7 C9H17F5OSi 69232.1 62.2
25.7887 2-Propanone, 1-cyclopropyl- 4160-75-2 C6H10O 37293.7 63.5
25.8064 Fragranyl acetate 51117-22-7 C12H20O2 155199.9 77.7
25.8133 Butanal, dibutylhydrazone 67660-51-9 C12H26N2 26513.2 69.4
25.8741 Hexadecanoic acid, 15-methyl-, methyl ester 6929-04-0 C18H36O2 74888.4 71.3
25.8779 L-Leucine, N-methyl-N-(2-ethylhexyloxycarbonyl)-, 1000392-40-0 C29H57NO4 15650.1 73.8
tridecyl ester
26.5288 2-Methyl-7-exo-vinylbicyclo[4.2.0]oct-1(2)-ene 107914-89-6 C11H16 165365.1 89.2
26.7554 Silane, dimethoxymethyl- 16881-77-9 C3H10O2Si 7329.5 71.1
26.9281 Isophthalic acid, di(3,5-difluorophenyl) ester 1000344-38-1 C20H10F4O4 2494.6 53.2
27.7081 p-(Phenylazo)acetanilide 4128-71-6 C14H13N3O 4783.6 62.1
27.7113 Benzenamine, N,N,3-trimethyl-4-(phenylazo)- 54-88-6 C15H17N3 6237.3 60.0
27.8462 Benzene, 1,3-hexadienyl- 41635-77-2 C12H14 50352.1 75.3
28.0126 Bis(2-ethylhexyl) phthalate 117-81-7 C24H38O4 5040.8 76.2
28.2019 2-(2,6-Dimethyl-phenyl)-5-fluoro-isoindole-1,3-dione 1000278-28-0 C16H12FNO2 1514.8 66.4
28.8030 dl-.alpha.-Tocopherol 10191-41-0 C29H50O2 30769.7 85.8

Page 49 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Sample Chromatogram
+ TIC Scan HE1.D ()
Counts

x105

2.4
2.35
2.3
2.25
2.2
2.15
2.1
2.05
2
1.95
1.9

24.1143
1.85
1.8
1.75

21.9600
1.7
1.65

24.9003
1.6
1.55
1.5
1.45
1.4
1.35
1.3
1.25
1.2
1.15
1.1
1.05

22.5259
1

25.8064
0.95

26.5288
0.9
0.85
0.8
22.8424

0.75
0.7
21.5442

0.65
23.4944

0.6
0.55
0.5
0.45
11.4648

0.4
27.8462

0.35
0.3
23.7665

0.25
0.2
10.5473

0.15
2.0488

18.9139

23.2273

0.1
0.05
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
Acquisition Time (min)
Page 50 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.0488 Arabinopyranoside, methyl, 2,3- 14391.7 51.1 29919-81-1 C17H22O9S
diacetate 4-p-toluenesulfonate, .beta.-
L-
Component RT: 2.0488
Counts

x102 91.0
0.9
0.8
0.7
0.6 84.0
0.5
0.4 128.0
0.3
0.2 155.0 215.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Arabinopyranoside, methyl, 2,3-diacetate 4-p-toluenesulfonate, .beta.-L- (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5 155.0
0.4 91.0
0.3
0.2
68.0
0.1 128.0 170.0 215.0 240.0 269.0 311.0 342.0 371.0 402.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
+ Scan (2.0370-2.0880 min, 6 scans) HE1.D
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 128.1 214.9
0.2
0.1 971.4
0
0 50 100 150 200 250 300 350 400 450 500 550 600 650 700 750 800 850 900 950 1000 1050
Mass-to-Charge (m/z)
Component RT: 2.0488 EIC Peaks
Counts

Counts

x103 Component x103 91.0

5 91.0 84.0
2
84.0 1.75 81.0
4
81.0 1.5 128.0
3 128.0 1.25 215.0
1
2 215.0
0.75
1 0.5
0.25
0 0
2.05 2.1 2.15 2.05 2.1 2.15
Acquisition Time (min) Acquisition Time (min)

Page 51 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.0510 4,4,6-Trimethyltetrahydro-1,3-oxazin-2- 5693.4 58.1 27830-77-9 C7H13NO2
one
Component RT: 2.0510
Counts

x102 84.1
0.9
0.8
0.7 128.0
0.6
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
4,4,6-Trimethyltetrahydro-1,3-oxazin-2-one (NIST20.L)
Counts

x102 42.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 84.0 128.0
0.2 27.0
55.0
0.1 143.0
15.0 67.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (2.0370-2.0880 min, 6 scans) HE1.D
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 128.1 214.9
0.2
0.1 971.4
0
0 50 100 150 200 250 300 350 400 450 500 550 600 650 700 750 800 850 900 950 1000 1050
Mass-to-Charge (m/z)
Component RT: 2.0510 EIC Peaks
Counts

Counts

x103 Component x103 84.1

2.25 84.1 128.0

1
2 128.0 214.9
1.75 0.8
214.9 202.0
1.5
1.25 202.0 0.6
1
0.75 0.4
0.5
0.2
0.25
0 0
2.05 2.1 2.15 2.05 2.1 2.15
Acquisition Time (min) Acquisition Time (min)

Page 52 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.0649 Furan-2-carboxamide, N-ethyl-N-(3- 1354.6 51.4 1000308-20-3 C14H15NO2
methylphenyl)-
Component RT: 2.0649
Counts

x102 95.0
0.9
0.8
0.7
0.6 229.0
0.5
0.4
0.3 155.0
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
Furan-2-carboxamide, N-ethyl-N-(3-methylphenyl)- (NIST20.L)
Counts

x102 95.0
0.9
0.8 229.0
0.7
0.6
0.5
0.4
0.3 134.0
201.0
0.2 122.0 186.0 214.0
0.1 91.0 158.0 175.0
28.0 39.0 51.0 65.0 77.0 108.0 144.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (2.0472-2.0778 min, 4 scans) HE1.D
Counts

x102 91.0
0.9
0.8
0.7
0.6 84.0
0.5
0.4
0.3 105.0
115.0 128.1 140.9 214.9
0.2 154.9 166.0 178.0 239.0
189.1 205.1
0.1 221.0 253.0 262.4
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290
Mass-to-Charge (m/z)
Component RT: 2.0649 EIC Peaks
Counts

Counts

x103 Component x102 95.0

95.0 155.0
6
1 229.0 229.0
5
0.8 155.0
4
0.6
3
0.4 2
0.2 1
0 0
2.06 2.08 2.05 2.06 2.07
Acquisition Time (min) Acquisition Time (min)

Page 53 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
10.5473 2(1H)-Pyridinone, 1,6-dimethyl- 21694.6 78.8 15031-43-3 C7H9NO
Component RT: 10.5473
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 123.0
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
2(1H)-Pyridinone, 1,6-dimethyl- (NIST20.L)
Counts

x102 94.0
123.0
0.9
0.8
0.7
0.6
0.5
39.0
0.4
0.3
0.2 56.0 108.0
0.1 27.0 42.0 65.0 80.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (10.5070-10.6430 min, 13 scans) HE1.D
Counts

x102 94.0
0.9 123.0
0.8
0.7
0.6
0.5
0.4 93.1
0.3
0.2 95.1
90.9
0.1 80.2 84.9 104.9 128.0
0
75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
Component RT: 10.5473 EIC Peaks
Counts

Counts

x103 Component x103 94.1

94.1 123.0
7 4
123.0 93.1
6 3.5
93.1 3 95.0
5
95.0 2.5
4
2
3 1.5
2 1
1 0.5
0 0
10.55 10.6 10.55 10.6
Acquisition Time (min) Acquisition Time (min)

Page 54 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
11.4648 Pyrazinamide 48415.8 95.2 98-96-4 C5H5N3O
Component RT: 11.4648
Counts

x102 123.0
0.9 80.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
Pyrazinamide (NIST20.L)
Counts

x102 123.0
0.9
0.8 80.0
0.7
0.6
53.0
0.5
0.4
0.3
0.2 26.0 44.0
0.1
16.0 40.0 69.0 95.0 107.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (11.4536-11.4740 min, 3 scans) HE1.D
Counts

x102 80.1
0.9
0.8
0.7 123.1
0.6
0.5
0.4
0.3
0.2
0.1 81.0
90.9 94.0
0
74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 124 126 128 130
Mass-to-Charge (m/z)
Component RT: 11.4648 EIC Peaks
Counts

Counts

x104 Component x104 80.0

123.0 123.0
2.5 1.4
80.0 81.0
1.2
2 81.0 124.0
1
1.5 124.0
0.8
1 0.6
0.4
0.5
0.2
0 0
11.45 11.5 11.45 11.5
Acquisition Time (min) Acquisition Time (min)

Page 55 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
11.4732 4-Fluorobenzoic acid, tridec-2-ynyl ester 36586.2 77.3 1010299-15-9 C20H27FO2
Component RT: 11.4732
Counts

x102 123.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 81.1
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
4-Fluorobenzoic acid, tridec-2-ynyl ester (NIST20.L)
Counts

x102 123.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 41.0 95.0
29.0 55.0 67.0 79.0 107.0 141.0 151.0 191.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (11.4305-11.5556 min, 13 scans) HE1.D
Counts

x102 80.1
0.9
0.8 123.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1 81.0
90.9
85.1 93.0 95.0 105.1
0
74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 124 126 128 130
Mass-to-Charge (m/z)
Component RT: 11.4732 EIC Peaks
Counts

Counts

x104 Component x104 123.0

123.0 81.1
1.2 1
81.1 124.1
1
124.1 0.8
0.8
0.6
0.6
0.4 0.4

0.2 0.2
0 0
11.45 11.5 11.45 11.5
Acquisition Time (min) Acquisition Time (min)

Page 56 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.9139 4H-Pyran-4-one, 2,3-dihydro-3,5- 8932.3 74.8 28564-83-2 C6H8O4
dihydroxy-6-methyl-
Component RT: 18.9139
Counts

x102 144.0
0.9
0.8
0.7
0.6 126.0
0.5
0.4 101.0
0.3
0.2
0.1 83.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6 144.0
0.5
101.0
0.4
0.3 73.0
0.2 55.0
0.1 58.0
39.0 87.0 97.0 115.0 126.0 134.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
+ Scan (18.8807-19.0031 min, 13 scans) HE1.D
Counts

x102 126.0
101.0 144.0
0.9 85.1
0.8 119.0
0.7
0.6
91.0
0.5
0.4 110.0
0.3 81.2
86.9
0.2 97.1 114.0
105.0 123.1 127.9
0.1
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Component RT: 18.9139 EIC Peaks
Counts

Counts

x103 Component x103 144.0

144.0 126.0
1.2
2.5 126.0 83.0
1
2 101.0 101.0
0.8
1.5 83.0
0.6
1
0.4
0.5
0.2
0
0
18.9 18.95 18.9 18.95
Acquisition Time (min) Acquisition Time (min)

Page 57 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5442 2-Acetonylcyclopentanone 75414.2 82.5 60415-94-3 C8H12O2
Component RT: 21.5442
Counts

x102 83.0
0.9
0.8 97.0
0.7
0.6
0.5
0.4 111.0
0.3
140.0
0.2
0.1 125.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
2-Acetonylcyclopentanone (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
83.0 97.0
0.3
0.2 55.0 69.0
27.0 140.0
0.1 32.0 79.0 91.0 111.0 125.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (21.5222-21.5881 min, 7 scans) HE1.D
Counts

x102 83.1
0.9 97.1
0.8
0.7
0.6
0.5 111.1
0.4
0.3 140.1
0.2
0.1 125.1
155.0 168.3 207.2 220.2 253.0 330.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.5442 EIC Peaks
Counts

Counts

x104 Component x104 83.0

5 83.0 97.0
1.2
97.0 84.0
4 1
84.0 82.0
3 0.8
82.0 111.0
0.6
2 111.0
0.4
1
0.2
0 0
21.55 21.525 21.55 21.575
Acquisition Time (min) Acquisition Time (min)

Page 58 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7856 Dodecane, 1-iodo- 55306.8 87.8 4292-19-7 C12H25I
Component RT: 21.7856
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1
0.3 113.1
0.2 127.1
155.1
0.1 141.1 169.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (21.7579-21.8414 min, 8 scans) HE1.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4
99.1
0.3
113.1 127.1
0.2 155.2
0.1 91.1 141.2 169.1
183.2 197.2 252.9 280.8 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.7856 EIC Peaks
Counts

Counts

x104 Component x104 85.1

85.1 1.2 99.1
3
99.1 113.1
2.5 1
113.1 127.1
2 0.8
127.1 84.1
1.5 0.6
84.1
1 0.4
0.5 0.2
0
21.75 21.8 21.75 21.8
Acquisition Time (min) Acquisition Time (min)

Page 59 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.9600 2,4-Di-tert-butylphenol 222134.6 93.0 96-76-4 C14H22O
Component RT: 21.9600
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 206.2
0.1 91.1 115.0 128.0 163.1 175.1
147.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
2,4-Di-tert-butylphenol (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 57.0
0.2 41.0 206.0
0.1 29.0 163.0 175.0
15.0 51.0 65.0 74.0 91.0 107.0 128.0 147.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (21.9282-22.0332 min, 11 scans) HE1.D
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 206.2
0.1 91.1 115.0 163.1
220.2 253.0 326.8 404.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.9600 EIC Peaks
Counts

Counts

x105 Component x104 191.2

1.4 191.2 206.2
1.2 206.2 7 192.2
1 192.2 6 163.1
5
0.8 163.1 91.1
4
0.6 91.1
3
0.4 2
0.2 1
0 0
21.95 22 21.95 22
Acquisition Time (min) Acquisition Time (min)

Page 60 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0964 4-Fluoro-2-trifluoromethylbenzoic acid, 76631.8 59.0 1000338-82-2 C14H16F4O2
isohexyl ester
Component RT: 22.0964
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5
85.1
0.4
0.3
0.2 99.1 113.1 127.1
0.1 151.0 169.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
4-Fluoro-2-trifluoromethylbenzoic acid, isohexyl ester (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5 84.0
0.4
0.3
69.0 163.0
0.2 43.0 55.0
0.1 29.0 63.0 75.0 94.0 113.0 125.0 144.0 169.0 209.0 221.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (22.0536-22.2270 min, 18 scans) HE1.D
Counts

x102 191.1
85.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 127.1
99.1
0.2 155.1 206.1
0.1 253.0
331.1 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.0964 EIC Peaks
Counts

Counts

x104 Component x104 191.2

2.25 191.2 85.1
0.9
2 85.1 0.8 99.1
1.75 0.7
99.1 113.1
1.5 0.6
1.25 113.1 84.1
0.5
1 84.1 0.4
0.75 0.3
0.5 0.2
0.25 0.1
0 0
22.1 22.15 22.2 22.1 22.15 22.2
Acquisition Time (min) Acquisition Time (min)

Page 61 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.2009 4,4-Dimethyl octane 23478.7 73.3 15869-95-1 C10H22
Component RT: 22.2009
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4
99.1 113.1
0.3
127.1
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
4,4-Dimethyl octane (NIST20.L)
Counts

x102 57.0
0.9 43.0
0.8 85.0
0.7
0.6
0.5
0.4
0.3 99.0
0.2 29.0 71.0
0.1 127.0
15.0 33.0 77.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (22.1760-22.2439 min, 7 scans) HE1.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
127.1
0.4
0.3 99.1
0.2 155.1
137.1 191.1
0.1 252.9 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.2009 EIC Peaks
Counts

Counts

x104 Component x103 85.1

85.1 99.1
1.2 6
99.1 113.1
1 5
113.1 84.1
0.8 4
84.1 127.1
0.6 3
127.1
0.4 2
0.2 1
0
22.2 22.18 22.2 22.22
Acquisition Time (min) Acquisition Time (min)

Page 62 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.2011 Dodecane, 1-iodo- 29156.5 86.7 4292-19-7 C12H25I
Component RT: 22.2011
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4
99.0 113.0
0.3
127.0 155.0
0.2
169.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (22.1760-22.2439 min, 7 scans) HE1.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
127.1
0.4
0.3 99.1
0.2 155.1
137.1 191.1
0.1 252.9 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.2011 EIC Peaks
Counts

Counts

x104 Component x103 85.0

85.0 99.0
6
1.2 99.0 113.0
5
1 113.0 84.0
0.8 4
84.0 127.0
0.6 127.0 3

0.4 2
0.2 1
0
22.15 22.2 22.25 22.3 22.15 22.2 22.25 22.3
Acquisition Time (min) Acquisition Time (min)

Page 63 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.3511 Cyclohexane, 1-ethyl-1,4-dimethyl-, 127042.5 57.7 62238-32-8 C10H20
trans-
Component RT: 22.3511
Counts

x102 111.0
0.9
0.8
0.7
0.6
0.5
83.0
0.4
0.3
0.2 95.0
0.1 117.0 146.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Cyclohexane, 1-ethyl-1,4-dimethyl-, trans- (NIST20.L)
Counts

x102 69.0
0.9
0.8
0.7 111.0
55.0
0.6
0.5
0.4
41.0
0.3
0.2 29.0
0.1 83.0
95.0 125.0
34.0 47.0 140.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (22.3214-22.4821 min, 16 scans) HE1.D
Counts

x102 177.1
0.9
0.8 111.0
0.7
0.6
0.5
83.1
0.4
0.3
0.2 95.1
0.1 126.9 146.1 191.1 253.1 330.9 404.8
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.3511 EIC Peaks
Counts

Counts

x104 Component x104 111.0

111.0 2.5 177.0
7
177.0 83.0
6 2
83.0 110.0
5
110.0 1.5 95.0
4
3 95.0 1
2
0.5
1
0 0
22.35 22.4 22.45 22.35 22.4 22.45
Acquisition Time (min) Acquisition Time (min)

Page 64 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5259 N-(2-Hydroxyethyl)-4-cyclohexene-1,2- 161533.3 69.6 15458-48-7 C10H13NO3
dicarboximide
Component RT: 22.5259
Counts

x102 80.0
195.0
0.9
0.8
0.7
0.6
0.5
0.4 148.0
0.3
0.2 125.0
94.0 106.0
0.1 139.0 166.0 177.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
N-(2-Hydroxyethyl)-4-cyclohexene-1,2-dicarboximide (NIST20.L)
Counts

x102 79.0
0.9
0.8
0.7
0.6
0.5
152.0
0.4
0.3 31.0 39.0
0.2 51.0 195.0
177.0
0.1 15.0 70.0 91.0 107.0 165.0
122.0 136.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (22.5030-22.6351 min, 13 scans) HE1.D
Counts

x102 80.1
0.9
0.8 195.1
0.7
0.6
0.5
0.4 148.0
0.3
125.1
0.2 95.1
0.1 134.1 166.1
211.1 253.0 327.0 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.5259 EIC Peaks
Counts

Counts

x104 Component x104 80.0

8 80.0 195.0
2.25
7 195.0 2 81.0
6 81.0 1.75 148.0
5 1.5
148.0 125.0
4 1.25
125.0 1
3
0.75
2 0.5
1 0.25
0 0
22.5 22.55 22.6 22.5 22.55 22.6
Acquisition Time (min) Acquisition Time (min)

Page 65 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5260 2,4-Diamino-5-[3,4,5- 104197.8 57.2 35967-20-5 C14H16N4O5
trimethoxybenzoxy]pyrimidine
Component RT: 22.5260
Counts

x102 195.1
0.9
0.8
0.7
0.6
0.5 81.1
0.4 148.0
0.3
125.0
0.2
94.1
0.1 134.1 166.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
2,4-Diamino-5-[3,4,5-trimethoxybenzoxy]pyrimidine (NIST20.L)
Counts

x102 195.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 43.0
66.0 81.0 109.0 137.0 152.0 167.0181.0 211.0 226.0 320.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (22.5030-22.6351 min, 13 scans) HE1.D
Counts

x102 80.1
0.9
0.8 195.1
0.7
0.6
0.5
0.4 148.0
0.3
125.1
0.2 95.1
0.1 134.1 166.1
211.1 253.0 327.0 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.5260 EIC Peaks
Counts

Counts

x104 Component x104 195.1

5 195.1 81.1
1.6
81.1 148.0
4 1.4
148.0 1.2 125.0
3 125.0 1 196.1
196.1 0.8
2 0.6
1 0.4
0.2
0 0
22.5 22.55 22.6 22.5 22.55 22.6
Acquisition Time (min) Acquisition Time (min)

Page 66 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7084 Phthalic acid, ethyl 4-methylhept-3-yl 15016.8 55.5 1000377-93-6 C18H26O4
ester
Component RT: 22.7084
Counts

x102 149.0
0.9
0.8 112.0
0.7
0.6
0.5
0.4 100.0
0.3 177.0
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Phthalic acid, ethyl 4-methylhept-3-yl ester (NIST20.L)
Counts

x102 149.0
0.9 177.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2 195.0
0.1 43.0 55.0 70.0 93.0 112.0 121.0
29.0 83.0 132.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (22.6870-22.7488 min, 6 scans) HE1.D
Counts

x102 149.0
0.9
0.8
112.1
0.7 84.0
0.6
0.5 95.1
0.4 177.0
0.3 195.0
0.2 137.1
0.1 168.2 253.0
207.0 331.3
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.7084 EIC Peaks
Counts

Counts

x103 Component x103 149.0

149.0 3.5 112.0
7
112.0 3 177.0
6
100.0 2.5 100.0
5
4 177.0 2
3 1.5
2 1
1 0.5
0 0
22.7 22.75 22.65 22.7 22.75
Acquisition Time (min) Acquisition Time (min)

Page 67 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.8424 .epsilon.-N-Formyl-L-lysine 207456.3 68.9 1190-48-3 C7H14N2O3
Component RT: 22.8424
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4 100.0
84.0 118.0
0.3
0.2
0.1 156.0
128.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
.epsilon.-N-Formyl-L-lysine (NIST20.L)
Counts

x102 112.0
0.9
0.8
0.7 30.0
0.6 84.0
0.5 56.0
0.4
0.3 43.0
0.2 72.0 100.0
0.1 15.0 128.0
93.0 138.0 156.0 171.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (22.7881-22.9514 min, 17 scans) HE1.D
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 84.1 97.1
0.2
0.1 131.0 156.0
177.0 195.0 253.1 330.9 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.8424 EIC Peaks
Counts

Counts

x104 Component x104 112.0

112.0 100.0
5 100.0 1.2 84.0
84.0 1 118.0
4
118.0 0.8 86.0
3
86.0 0.6
2
0.4
1 0.2
0
22.8 22.9 22.8 22.85 22.9 22.95
Acquisition Time (min) Acquisition Time (min)

Page 68 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.8439 N-Cyanomethyl-N-methylacetamide 119866.0 84.8 28741-21-1 C5H8N2O
Component RT: 22.8439
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4 84.1
0.3 97.1
86.1
0.2 95.0
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
N-Cyanomethyl-N-methylacetamide (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 112.0
0.2 69.0
0.1 28.0 40.0 56.0 63.0 67.0 76.0 84.0 91.0 97.0 104.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (22.7881-22.9514 min, 17 scans) HE1.D
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 84.1 97.1
0.2
0.1 131.0 156.0
177.0 195.0 253.1 330.9 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.8439 EIC Peaks
Counts

Counts

x104 Component x104 112.0

112.0 84.1
3 84.1 1.2 86.1
2.5 97.1 1 97.1
2 86.1 0.8 95.0
1.5 95.0 0.6
1 0.4
0.5 0.2
0
22.8 22.85 22.9 22.8 22.85 22.9
Acquisition Time (min) Acquisition Time (min)

Page 69 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.2273 4-[N-(4- 13279.4 55.5 51769-88-1 C14H18N2O3
Methylbenzamido)acetyl]morpholine
Component RT: 23.2273
Counts

x102 87.0
0.9
0.8
0.7
0.6
0.5
119.0
0.4
0.3
0.2
0.1 232.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
4-[N-(4-Methylbenzamido)acetyl]morpholine (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7
0.6 87.0
0.5
0.4
0.3
91.0
0.2
0.1 70.0 148.0 176.0
57.0 100.0 131.0 262.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
+ Scan (23.2064-23.2370 min, 4 scans) HE1.D
Counts

x102 85.1
0.9 108.1
0.8
0.7
0.6
0.5 119.1
0.4
137.1
0.3
0.2 144.0 191.1
169.2 207.1
0.1 232.1 252.9 327.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.2273 EIC Peaks
Counts

Counts

x103 Component x103 87.0

87.0 119.0
2.5 1.8
119.0 1.6 232.0
2 232.0 1.4
1.2
1.5 1
0.8
1
0.6
0.5 0.4
0.2
0 0
23.2 23.25 23.3 23.35 23.2 23.25 23.3 23.35
Acquisition Time (min) Acquisition Time (min)

Page 70 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4944 Decane, 1-iodo- 95501.1 84.2 2050-77-3 C10H21I
Component RT: 23.4944
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4 99.0
0.3 127.0
0.2 155.0
111.0 141.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Decane, 1-iodo- (NIST20.L)
Counts

x102 43.0 57.0

0.9
0.8
0.7
0.6 71.0
0.5 85.0
0.4
0.3
0.2 29.0
0.1 99.0 141.0
111.0 127.0 155.0
169.0 183.0 268.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (23.4717-23.6043 min, 14 scans) HE1.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 113.2
0.3 99.1
0.2 127.2
155.2 195.1
0.1 90.9 141.1 169.1 225.3 239.4 253.1 326.8
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.4944 EIC Peaks
Counts

Counts

x104 Component x104 85.0

4.5 85.0 99.0
1.8
4 99.0 1.6 127.0
3.5 1.4
127.0 84.0
3 1.2
2.5 155.0 155.0
1
2 84.0 0.8
1.5 0.6
1 0.4
0.5 0.2
0
23.5 23.55 23.5 23.55
Acquisition Time (min) Acquisition Time (min)

Page 71 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7665 Dodecane, 1-iodo- 46524.4 88.7 4292-19-7 C12H25I
Component RT: 23.7665
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 99.0 113.0
127.0
0.2 155.0 169.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.6553-23.8899 min, 24 scans) HE1.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1 111.0
0.3
0.2 127.1
0.1 137.1 155.2 169.2
197.2 225.3 246.3
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.7665 EIC Peaks
Counts

Counts

x104 Component x104 85.0

85.0 99.0
1.6 0.8
1.4 99.0 113.0
0.7
1.2 113.0 0.6 127.0
1 127.0 0.5 155.0
0.8 0.4
155.0
0.6 0.3
0.4 0.2
0.2 0.1
0
23.7 23.8 23.7 23.8
Acquisition Time (min) Acquisition Time (min)

Page 72 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.9847 Pyrimido[4,5-d]pyrimidine-2,7(1H,3H)- 37071.4 61.6 1000273-03-6 C8H12N4O2
dione, 4,5,6,8-tetrahydro-4,5-dimethyl-
Component RT: 23.9847
Counts

x102 97.1
0.9 111.1
0.8
0.7
0.6
0.5 138.1
0.4 178.1
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Pyrimido[4,5-d]pyrimidine-2,7(1H,3H)-dione, 4,5,6,8-tetrahydro-4,5-dimethyl- (NIST20.L)
Counts

x102 111.0
0.9
0.8
0.7 97.0
0.6 44.0 138.0
0.5
0.4
0.3
0.2 70.0
0.1 84.0 123.0
34.0 54.0 105.0 149.0 183.0 196.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.9644-24.0422 min, 7 scans) HE1.D
Counts

x102 85.1
0.9
0.8
97.0
0.7 111.0
0.6
0.5
0.4
127.1 178.1
0.3 91.0
0.2 139.0 163.1
0.1 195.0 209.1
225.3 241.1 254.3 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.9847 EIC Peaks
Counts

Counts

x104 Component x103 97.1

97.1 111.1
111.1 4 110.0
1
3.5
0.8 110.0 140.1
3
138.1 2.5 138.1
0.6
140.1 2
0.4 1.5
1
0.2
0.5
0 0
24 24.2 24.4 24.6 24 24.1
Acquisition Time (min) Acquisition Time (min)

Page 73 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.1143 2-Cyclohexen-1-one, 4-hydroxy-3,5,6- 222633.8 86.8 77846-84-5 C13H18O3
trimethyl-4-(3-oxo-1-butenyl)-
Component RT: 24.1143
Counts

x102 124.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 166.1
0.1 95.0 149.0
105.0 137.1 180.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)- (NIST20.L)
Counts

x102 124.0
0.9
0.8
0.7
0.6
0.5
43.0
0.4
0.3
0.2 166.0
0.1 55.0 69.0 95.0
27.0 77.0 109.0 137.0 149.0 180.0 204.0 222.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (24.0736-24.1858 min, 12 scans) HE1.D
Counts

x102 124.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 95.0 166.1
0.1 149.1
133.0 180.1 195.0 228.2 246.1 267.1280.9 355.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 24.1143 EIC Peaks
Counts

Counts

x105 Component x104 124.1

124.1 8 166.1
1.4
166.1 7 123.0
1.2
123.0 6 95.0
1
125.0 5 125.0
0.8
4
0.6 95.0
3
0.4 2
0.2 1
0 0
24.1 24.15 24.1 24.15
Acquisition Time (min) Acquisition Time (min)

Page 74 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2576 4-(Chloromethyl)-1-isopropylpyrazole 76109.0 61.2 1000444-84-3 C7H11ClN2
Component RT: 24.2576
Counts

x102 81.1
0.9
0.8
0.7
0.6 123.0
0.5
0.4
0.3 118.0
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
4-(Chloromethyl)-1-isopropylpyrazole (NIST20.L)
Counts

x102 81.0
0.9
0.8 123.0
0.7
0.6
0.5
27.0
0.4 39.0
0.3 15.0
0.2 54.0
107.0 158.0
0.1 143.0
66.0 78.0 93.0 115.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (24.1654-24.3592 min, 20 scans) HE1.D
Counts

x102 103.1
0.9
0.8
0.7
81.0
0.6
0.5
0.4
0.3 97.0 123.0
0.2
111.1 147.0
0.1 177.0 191.1 213.1 228.2 281.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 24.2576 EIC Peaks
Counts

Counts

x103 Component x103 123.0

81.1 81.1
7 7
123.0 118.0
6 6
118.0
5 5
4 4
3 3
2 2
1 1
0 0
24.2 24.4 24.6 24.8 24.2 24.4 24.6 24.8
Acquisition Time (min) Acquisition Time (min)

Page 75 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.5572 trans-4-Methoxy-3-buten-2-one 165969.9 80.9 51731-17-0 C5H8O2
Component RT: 24.5572
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
89.0
0.1 100.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110
Mass-to-Charge (m/z)
trans-4-Methoxy-3-buten-2-one (NIST20.L)
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4 43.0
0.3
0.2 29.0
15.0 31.0 71.0 100.0
0.1 39.0 53.0 59.0
66.0 83.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110
Mass-to-Charge (m/z)
+ Scan (24.3490-24.5939 min, 24 scans) HE1.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 85.1 133.0
0.2
91.0 149.0
0.1 115.0 161.1 183.2 207.0 223.0 243.1 281.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 24.5572 EIC Peaks
Counts

Counts

x104 Component x104 85.1

0.9 85.1 89.0
0.8 1.4
89.0 100.0
0.7 1.2
100.0 173.0
0.6 1
0.5 173.0
0.8
0.4
0.3 0.6
0.2 0.4
0.1 0.2
0
0
24 24.2 24.4 24.6 24 24.2 24.4 24.6
Acquisition Time (min) Acquisition Time (min)

Page 76 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.5836 Benzenepropanenitrile 89357.4 71.3 645-59-0 C9H9N
Component RT: 24.5836
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 131.0
115.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140
Mass-to-Charge (m/z)
Benzenepropanenitrile (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
131.0
0.2 65.0
0.1 39.0 51.0 77.0
14.0 27.0 45.0 86.0 103.0 116.0 128.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140
Mass-to-Charge (m/z)
+ Scan (24.1654-24.6857 min, 52 scans) HE1.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 85.1 133.0
0.2
0.1 91.1 117.1 149.0
177.0 192.9 207.0 281.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 24.5836 EIC Peaks
Counts

Counts

x103 Component x103 91.1

5 91.1 4 115.0
131.0 3.5 131.0
4
115.0 3
3 2.5
2
2
1.5
1 1

0 0.5
24.4 24.6 24.4 24.6
Acquisition Time (min) Acquisition Time (min)

Page 77 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.6216 1,2,3-Propanetriol, 1-acetate 493564.7 94.6 106-61-6 C5H10O4
Component RT: 24.6216
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 86.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
1,2,3-Propanetriol, 1-acetate (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 103.0
0.2
0.1
15.0 31.0 57.061.0 74.0 86.0 116.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (24.0907-24.7877 min, 69 scans) HE1.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5 124.1
0.4
0.3 85.1 133.0
0.2
91.1 149.0 166.1
0.1
180.1 207.0 281.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 24.6216 EIC Peaks
Counts

Counts

x104 Component x104 103.0

103.0 104.1
2.5
86.1 2 86.1
2 1.75
104.1 195.1
1.5
1.5 195.1 1.25
1
1 0.75
0.5 0.5
0.25
0 0
24.2 24.4 24.6 24.2 24.4 24.6
Acquisition Time (min) Acquisition Time (min)

Page 78 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.7372 1,3-Dioxolane, 2-(3-chloropropyl)-2- 7059.5 56.9 5978-08-5 C7H13ClO2
methyl-
Component RT: 24.7372
Counts

x102 87.0
0.9
0.8
0.7
0.6
0.5
0.4 149.0
0.3
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
1,3-Dioxolane, 2-(3-chloropropyl)-2-methyl- (NIST20.L)
Counts

x102 87.0
0.9
0.8 43.0
0.7
0.6
0.5
0.4
0.3 149.0
0.2
0.1 99.0 105.0
55.0 67.0 72.0 77.0
49.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (24.7163-24.7571 min, 5 scans) HE1.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 99.2 113.1
0.2 127.1
0.1 141.2 155.2 169.2
91.0 183.1 211.2 227.2 239.1 253.1 270.2 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.7372 EIC Peaks
Counts

Counts

x103 Component x103 87.0

87.0 149.0
3 2
149.0 1.75 270.0
2.5
270.0 1.5
2
1.25
1.5 1
1 0.75
0.5
0.5
0.25
0 0
24.72 24.74 24.76 24.72 24.74 24.76
Acquisition Time (min) Acquisition Time (min)

Page 79 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.7553 Dodecane, 1-iodo- 135699.0 79.2 4292-19-7 C12H25I
Component RT: 24.7553
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1
113.1
0.3 127.1
0.2 141.1 155.1
169.1
0.1 183.2
198.3
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (24.7265-24.8387 min, 12 scans) HE1.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 205.1
0.3 113.1
99.2 217.2
0.2 91.0 127.1 175.1 189.1
0.1 141.2 155.2 232.2
183.1 261.1 281.1
239.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.7553 EIC Peaks
Counts

Counts

x104 Component x104 85.1

4 85.1 99.1
1.4
3.5 99.1 113.1
1.2
3 113.1 127.1
1
2.5 127.1 141.1
2 0.8
141.1 0.6
1.5
1 0.4
0.5 0.2
0 0
24.6 24.8 25 25.2 24.6 24.8 25 25.2
Acquisition Time (min) Acquisition Time (min)

Page 80 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.8085 2,5-Cyclohexadien-1-one, 2,6-bis(1,1- 66433.2 61.4 6738-27-8 C16H24O
dimethylethyl)-4-ethylidene-
Component RT: 24.8085
Counts

x102 205.0
0.9
0.8 217.0
0.7
0.6 175.0
189.0
0.5
0.4 232.0
0.3
128.0 161.0
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene- (NIST20.L)
Counts

x102 217.0
0.9
0.8 175.0
0.7
0.6
0.5 232.0
0.4 189.0
0.3
41.0 57.0
0.2 91.0 203.0
0.1 77.0 105.0 115.0 129.0 161.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (24.7877-24.8285 min, 5 scans) HE1.D
Counts

x102 205.1
0.9
0.8
0.7
217.2
0.6
0.5
85.1 175.1
0.4 189.1
0.3 232.2
0.2 103.1 119.1 141.1 161.1 261.1
0.1 281.1
239.2 253.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.8085 EIC Peaks
Counts

Counts

x104 Component x103 205.0

205.0 217.0
4.5 7
4 217.0 175.0
6
3.5 175.0 177.0
3 5
189.0 4 189.0
2.5
2 177.0 3
1.5
2
1
0.5 1
0 0
24.8 24.82 24.84 24.86 24.8 24.82 24.84
Acquisition Time (min) Acquisition Time (min)

Page 81 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9003 Adipic acid, 2,4-dimethylpent-3-yl 229866.6 58.8 1000349-77-9 C19H36O4
isohexyl ester
Component RT: 24.9003
Counts

x102 256.3
129.1
0.9 213.2
85.1
0.8
0.7
0.6
0.5 157.1
0.4 97.1 115.0 171.1 185.1
0.3
0.2 143.1 199.2 227.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Adipic acid, 2,4-dimethylpent-3-yl isohexyl ester (NIST20.L)
Counts

x102 129.0
0.9
0.8
0.7
0.6
0.5
57.0
0.4 43.0 213.0
0.3 85.0 111.0
0.2
101.0 147.0
0.1 69.0
29.0 157.0 171.0184.0197.0 227.0 285.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.8796-24.9408 min, 7 scans) HE1.D
Counts

x102 129.1
0.9
0.8
0.7 85.1
0.6 213.2
0.5 256.3
0.4 97.1
0.3 115.1 157.1 171.1 185.1
0.2
143.1 199.2 227.2
0.1 277.3
239.2 263.0 292.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320
Mass-to-Charge (m/z)
Component RT: 24.9003 EIC Peaks
Counts

Counts

x105 Component x104 129.1

256.3 1.4 85.1
1.2
129.1 1.2 256.3
1
213.2 1 213.2
0.8
85.1 0.8 83.1
0.6 83.1 0.6
0.4 0.4
0.2 0.2
0 0
24.9 24.95 25 24.9 24.95 25
Acquisition Time (min) Acquisition Time (min)

Page 82 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9702 1,1,3-Trimethylsilacyclohexane 31302.7 75.1 101772-53-6 C8H18Si
Component RT: 24.9702
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5 99.1
0.4
127.1
0.3
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
1,1,3-Trimethylsilacyclohexane (NIST20.L)
Counts

x102 99.0
0.9
0.8
0.7 85.0
0.6 59.0
72.0 127.0
0.5
0.4
0.3 43.0
0.2 41.0 45.0 55.0 97.0
0.1 142.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
+ Scan (24.9408-25.0836 min, 15 scans) HE1.D
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 85.1
0.2
0.1 99.1 111.1 127.1
141.1 169.2 185.0 205.1 223.1 239.3 256.2 281.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.9702 EIC Peaks
Counts

Counts

x104 Component x104 85.1

1 85.1 99.1
1
99.1 127.1
0.8 0.8
127.1
0.6
0.6
0.4
0.4
0.2
0.2
0
24.9 24.95 25 25.05 24.9 24.95 25 25.05
Acquisition Time (min) Acquisition Time (min)

Page 83 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9704 Decane, 1-iodo- 34731.6 77.4 2050-77-3 C10H21I
Component RT: 24.9704
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5 99.0
0.4
127.0
0.3
0.2 155.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Decane, 1-iodo- (NIST20.L)
Counts

x102 43.0 57.0

0.9
0.8
0.7
0.6 71.0 85.0
0.5
0.4
0.3
29.0
0.2
99.0 155.0
0.1
91.0 127.0 141.0 169.0 183.0 268.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.9408-25.0836 min, 15 scans) HE1.D
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 85.1
0.2
0.1 99.1 111.1 127.1
141.1 169.2 185.0 205.1 223.1 239.3 256.2 281.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.9704 EIC Peaks
Counts

Counts

x104 Component x104 85.0

85.0 99.0
1 1
99.0 127.0
0.8 127.0 0.8 155.0

0.6 155.0 0.6

0.4 0.4

0.2 0.2
0
24.9 24.95 25 25.05 24.9 24.95 25 25.05
Acquisition Time (min) Acquisition Time (min)

Page 84 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9933 Phthalic acid, 6-ethyl-3-octyl butyl ester 102748.7 88.4 1000315-17-4 C22H34O4
Component RT: 24.9933
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 104.1 205.1 223.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
Phthalic acid, 6-ethyl-3-octyl butyl ester (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 205.0 223.0
41.0 57.0 76.0 104.0 121.0 140.0 167.0 289.0 307.0 362.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
+ Scan (24.9622-25.1244 min, 16 scans) HE1.D
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
85.1
0.2
0.1 97.1 111.1 127.1 141.1 205.1 223.1 239.3 256.2
169.2 183.2 281.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.9933 EIC Peaks
Counts

Counts

x104 Component x104 149.0

149.0 150.0
6
150.0 223.1
5 4
223.1 104.1
4 3
104.1 205.1
3
205.1 2
2
1 1

0 0
25 25.05 25.1 25 25.05 25.1
Acquisition Time (min) Acquisition Time (min)

Page 85 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.6903 Diisopropylaminoacetonitrile 37730.4 65.7 19699-38-8 C8H16N2
Component RT: 25.6903
Counts

x102 83.0
0.9
0.8
0.7 140.0
126.0
0.6
0.5
0.4 112.0
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Diisopropylaminoacetonitrile (NIST20.L)
Counts

x102 56.0
0.9
0.8
0.7
0.6
0.5 83.0
0.4
0.3 41.0
27.0 125.0
0.2
0.1 15.0 70.0 140.0
63.0 97.0 114.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (25.6727-25.7221 min, 5 scans) HE1.D
Counts

x102 81.1 97.1

0.9
0.8
0.7 123.1
0.6
0.5
0.4
0.3 111.1
0.2
137.2 207.1
0.1 165.1 193.1 281.2
225.0 239.3 253.2 267.1 330.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 25.6903 EIC Peaks
Counts

Counts

x104 Component x104 85.0

83.0 83.0
1.6 0.8
1.4 85.0 0.7 126.0
1.2 140.0 0.6 125.0
1 126.0 0.5 140.0
0.8 0.4
125.0
0.6 0.3
0.4 0.2
0.2 0.1
0 0
25.6 25.8 26 25.6 25.7 25.8 25.9 26
Acquisition Time (min) Acquisition Time (min)

Page 86 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.6903 Methenamine 38497.4 67.1 100-97-0 C6H12N4
Component RT: 25.6903
Counts

x102 83.1
0.9
0.8 140.1
0.7
0.6 126.1
0.5
0.4 112.0
0.3
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
Methenamine (NIST20.L)
Counts

x102 42.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 140.0
0.1 85.0
34.0 51.0 57.0 63.0 69.0 77.0 96.0 112.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
+ Scan (25.6717-25.7263 min, 6 scans) HE1.D
Counts

x102 97.1
81.1
0.9
0.8
0.7
0.6 123.1
0.5
0.4
0.3 111.1
0.2
0.1 137.2 207.1
165.1 281.2
225.3 253.2 330.9 355.0 403.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.6903 EIC Peaks
Counts

Counts

x104 Component x104 85.1

83.1 83.1
1.6 0.8
1.4 85.1 0.7 126.1
1.2 140.1 0.6 125.0
1 126.1 0.5 140.1
0.8 0.4
125.0
0.6 0.3
0.4 0.2
0.2 0.1
0 0
25.6 25.8 26 25.6 25.7 25.8 25.9 26
Acquisition Time (min) Acquisition Time (min)

Page 87 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.6933 Neophytadiene 118613.8 86.7 504-96-1 C20H38
Component RT: 25.6933
Counts

x102 123.0
0.9 81.1
0.8 95.0
0.7
0.6
0.5 111.1
0.4
0.3
0.2 137.1
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Neophytadiene (NIST20.L)
Counts

x102 68.0
0.9
0.8 82.0
95.0
0.7 57.0
0.6 43.0 123.0
0.5
0.4
0.3 109.0
0.2
0.1 29.0 137.0
151.0 179.0 193.0 263.0 278.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.6673-25.7569 min, 9 scans) HE1.D
Counts

x102 97.1
0.9 81.1
0.8
0.7
0.6 123.1
0.5
0.4
0.3 111.1
0.2 207.1
0.1 141.2 191.0 281.2
165.1 225.1 253.2 330.9 355.0 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.6933 EIC Peaks
Counts

Counts

x104 Component x104 95.0

123.0 123.0
6
81.1 1 81.1
5
95.0 97.1
4 0.8
83.1 83.1
3 0.6
97.1
2 0.4
1 0.2
0
25.7 25.75 25.8 25.7 25.75 25.8
Acquisition Time (min) Acquisition Time (min)

Page 88 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7886 Pentafluoro-1-propanol, TBDMS 69232.1 62.2 1000376-28-7 C9H17F5OSi
derivative
Component RT: 25.7886
Counts

x102 83.1
0.9
0.8
97.1
0.7
0.6
0.5 111.1
0.4
0.3 125.0
264.2
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
Pentafluoro-1-propanol, TBDMS derivative (NIST20.L)
Counts

x102 77.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 97.0 111.0
0.2 83.0
57.0
0.1 29.0 41.0 125.0 207.0
89.0 145.0 159.0 173.0 264.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
+ Scan (25.7671-25.8385 min, 8 scans) HE1.D
Counts

x102 85.1
0.9 93.1
0.8
0.7
0.6
0.5 108.1
0.4
0.3 207.1
0.2 135.1 222.1
155.1
0.1 183.2 264.2 281.0
235.2 340.9 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.7886 EIC Peaks
Counts

Counts

x104 Component x103 97.1

1.8 83.1 7 83.1
1.6 97.1 6 111.1
1.4
98.1 5 98.1
1.2
1 111.1 4 110.0
0.8 110.0 3
0.6
0.4 2
0.2 1
0
25.8 26 25.8 25.9 26 26.1
Acquisition Time (min) Acquisition Time (min)

Page 89 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7887 2-Propanone, 1-cyclopropyl- 37293.7 63.5 4160-75-2 C6H10O
Component RT: 25.7887
Counts

x102 83.0
0.9
0.8
0.7 97.0
0.6
0.5
0.4
0.3
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105
Mass-to-Charge (m/z)
2-Propanone, 1-cyclopropyl- (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 55.0
0.1 27.0 39.0 83.0 98.0
50.0 53.0 69.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105
Mass-to-Charge (m/z)
+ Scan (25.7671-25.8385 min, 8 scans) HE1.D
Counts

x102 85.1
0.9 93.1
0.8
0.7
0.6
0.5 108.1
0.4
0.3 207.1
0.2 135.1 222.1
155.1
0.1 183.2 264.2 281.0
235.2 340.9 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.7887 EIC Peaks
Counts

Counts

x104 Component x103 83.0

83.0 97.0
1.6 6
97.0 111.0
1.4 5
1.2 98.0 98.0
1 4
111.0 264.0
0.8 264.0 3
0.6 2
0.4
0.2 1
0 0
25.8 25.9 26 26.1 25.78 25.8 25.82
Acquisition Time (min) Acquisition Time (min)

Page 90 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8064 Fragranyl acetate 155199.9 77.7 51117-22-7 C12H20O2
Component RT: 25.8064
Counts

x102 93.0
0.9
0.8
0.7 108.0
0.6
0.5 81.0
0.4
0.3
121.0
0.2 136.0
149.0
0.1
101.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Fragranyl acetate (NIST20.L)
Counts

x102 68.0
0.9
0.8
0.7
0.6
0.5 43.0
0.4
0.3 93.0
108.0
0.2 53.0 121.0
0.1 79.0
27.0 73.0 85.0 128.0 136.0 154.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (25.7584-25.8488 min, 9 scans) HE1.D
Counts

x102 85.1
0.9
0.8
93.1
0.7
0.6
0.5
0.4 108.1
0.3 207.1
0.2 222.1
155.2 281.0
0.1 183.2 264.2
235.2 340.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8064 EIC Peaks
Counts

Counts

x104 Component x104 95.0

93.0 93.0
7
95.0 1 81.0
6
108.0 108.0
5 0.8
91.0 91.0
4 0.6
3 81.0
0.4
2
1 0.2
0
25.8 25.85 25.8 25.85
Acquisition Time (min) Acquisition Time (min)

Page 91 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8133 Butanal, dibutylhydrazone 26513.2 69.4 67660-51-9 C12H26N2
Component RT: 25.8133
Counts

x102 99.1
0.9
0.8
0.7 113.1
0.6 155.1
0.5
0.4
0.3
0.2
0.1 169.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Butanal, dibutylhydrazone (NIST20.L)
Counts

x102 155.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 113.0
29.0 41.0
0.2 99.0
57.0 198.0
0.1 70.0 84.0 126.0 169.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (25.7977-25.8283 min, 4 scans) HE1.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 108.1
0.5
0.4
0.3
135.1 207.1
0.2 155.1
0.1 183.2 249.2 278.1
341.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8133 EIC Peaks
Counts

Counts

x103 Component x103 99.1

99.1 113.1
7 3.5
113.1 155.1
6 3
5 155.1 169.1
2.5
4 169.1 237.0
2
3 237.0 1.5
2 1
1 0.5
0 0
25.8 25.9 25.8 25.9
Acquisition Time (min) Acquisition Time (min)

Page 92 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8741 Hexadecanoic acid, 15-methyl-, methyl 74888.4 71.3 6929-04-0 C18H36O2
ester
Component RT: 25.8741
Counts

x102 129.1 284.3

0.9
0.8
83.1
0.7 97.1
0.6 241.2
185.1
0.5
0.4
0.3 115.0 171.1
143.1 199.2
0.2
0.1 255.0
228.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Hexadecanoic acid, 15-methyl-, methyl ester (NIST20.L)
Counts

x102 74.0
0.9
0.8
0.7 87.0
0.6
0.5
0.4
241.0
0.3 55.0 143.0 284.0
0.2 69.0
97.0 129.0 185.0 199.0
0.1 111.0 157.0 171.0 213.0 227.0 255.0 269.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.8488-25.8998 min, 5 scans) HE1.D
Counts

x102 284.3
0.9
0.8
0.7 83.1 129.1
0.6 97.1
0.5 185.1
113.1
0.4 241.2
0.3 141.1
171.1 207.0
0.2
0.1 227.2 253.0
314.8 340.9 428.8
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.8741 EIC Peaks
Counts

Counts

x104 Component x103 83.1

129.1 5 129.1
3
284.3 284.3
2.5 4
83.1 97.1
2 3
97.1 241.2
1.5 241.2 2
1
0.5 1

0 0
25.9 25.95 25.9 25.95
Acquisition Time (min) Acquisition Time (min)

Page 93 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8779 L-Leucine, N-methyl-N-(2- 15650.1 73.8 1000392-40-0 C29H57NO4
ethylhexyloxycarbonyl)-, tridecyl ester
Component RT: 25.8779
Counts

x102 284.0
0.9
0.8
0.7
0.6
0.5
0.4
98.0
0.3
0.2
0.1 80.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
L-Leucine, N-methyl-N-(2-ethylhexyloxycarbonyl)-, tridecyl ester (NIST20.L)
Counts

x102 284.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 100.0
43.0 57.0 144.0
0.1 71.0 85.0
29.0 115.0 172.0 240.0 268.0 328.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
+ Scan (25.8488-25.9508 min, 11 scans) HE1.D
Counts

x102 85.1 129.1 284.3

0.9
0.8 97.1
0.7
207.0
0.6
0.5 113.1
185.1
0.4 241.2
0.3
171.1
0.2 155.2 227.2
0.1 253.0
327.1 355.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.8779 EIC Peaks
Counts

Counts

x103 Component x103 284.0

284.0 4.5 98.0
7
98.0 4 80.0
6 3.5
5 285.0 285.0
3
4 80.0 2.5
3 2
1.5
2 1
1 0.5
0 0
25.9 25.95 25.9
Acquisition Time (min) Acquisition Time (min)

Page 94 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.5288 2-Methyl-7-exo-vinylbicyclo[4.2.0]oct- 165365.1 89.2 107914-89-6 C11H16
1(2)-ene
Component RT: 26.5288
Counts

x102 91.1
0.9
0.8 105.0
0.7
0.6
0.5 148.0
0.4
119.0
0.3 133.0
0.2 81.1
0.1 161.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
2-Methyl-7-exo-vinylbicyclo[4.2.0]oct-1(2)-ene (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6 105.0
0.5 79.0
0.4 148.0
133.0
0.3 41.0
0.2 27.0 53.0 65.0 119.0
0.1 115.0
58.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.4813-26.5833 min, 11 scans) HE1.D
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5 105.0
0.4
0.3 148.1
119.1 207.0
0.2
281.0
0.1 161.1 191.0 253.1
225.2 341.0 375.1 405.2 429.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.5288 EIC Peaks
Counts

Counts

x104 Component x104 91.1

7 91.1 105.0
1.2
6 105.0 148.0
1
5 148.0 92.0
0.8
4 92.0 119.0
3 119.0 0.6

2 0.4
1 0.2
0 0
26.4 26.5 26.6 26.4 26.5 26.6
Acquisition Time (min) Acquisition Time (min)

Page 95 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.7554 Silane, dimethoxymethyl- 7329.5 71.1 16881-77-9 C3H10O2Si
Component RT: 26.7554
Counts

x102 91.1
0.9 105.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
Silane, dimethoxymethyl- (NIST20.L)
Counts

x102 91.0
105.0
0.9
0.8
0.7 61.0
0.6 75.0
0.5 45.0 59.0
0.4
0.3
0.2 29.0
43.0
0.1 39.0 47.0 52.0 71.0
57.0 86.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
+ Scan (26.7363-26.7938 min, 5 scans) HE1.D
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5 207.0
105.0
0.4
0.3 135.1 281.1
253.0
0.2 148.1 193.0 340.9
0.1 169.2 267.0
225.2 315.2 404.9 428.8
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.7554 EIC Peaks
Counts

Counts

x103 Component x103 91.1

91.1 105.0
4
105.0 3.5 276.2
3.5
3
3 276.2
2.5 2.5
2 2
1.5 1.5
1 1
0.5 0.5
0 0
26.75 26.8 26.75 26.775 26.8
Acquisition Time (min) Acquisition Time (min)

Page 96 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.9281 Isophthalic acid, di(3,5-difluorophenyl) 2494.6 53.2 1000344-38-1 C20H10F4O4
ester
Component RT: 26.9281
Counts

x102 261.0
0.9 343.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420
Mass-to-Charge (m/z)
Isophthalic acid, di(3,5-difluorophenyl) ester (NIST20.L)
Counts

x102 261.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 104.0
0.1 76.0
50.0 130.0 151.0 177.0 205.0 233.0 390.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420
Mass-to-Charge (m/z)
+ Scan (26.8996-26.9506 min, 6 scans) HE1.D
Counts

x102 207.1
0.9
91.0
0.8
0.7
0.6
0.5
281.1
0.4 113.0 179.0
0.3
191.0 253.0
0.2 141.1
169.1 343.0
0.1 239.1 405.3 429.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.9281 EIC Peaks
Counts

Counts

x103 Component x102 261.0

1.6 261.0 7 343.0
1.4 343.0 6 262.0
1.2 262.0 5
1
4
0.8
3
0.6
0.4 2
0.2 1
0 0
26.92 26.94 26.92 26.94
Acquisition Time (min) Acquisition Time (min)

Page 97 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.7081 p-(Phenylazo)acetanilide 4783.6 62.1 4128-71-6 C14H13N3O
Component RT: 27.7081
Counts

x102 98.1 239.1

0.9
0.8
0.7
0.6 134.1
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
p-(Phenylazo)acetanilide (NIST20.L)
Counts

x102 134.0 239.0

0.9
0.8
0.7 77.0
0.6
43.0
0.5
0.4
0.3 65.0 92.0
0.2 51.0
162.0
0.1 31.0 105.0 117.0 168.0 196.0
141.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (27.6953-27.7259 min, 4 scans) HE1.D
Counts

x102 207.0
0.9 281.1
0.8
0.7
0.6
0.5 85.1
0.4 239.2
112.9
0.3 135.0
0.2 154.0 191.0 253.0 354.9
0.1 267.1 299.2 331.0 405.2
225.1 430.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.7081 EIC Peaks
Counts

Counts

x103 Component x103 98.1

4 239.1 239.1
3.5 98.1 1.6 134.1
3 1.4
134.1 240.2
1.2
2.5
240.2 1
2 0.8
1.5 0.6
1 0.4
0.5 0.2
0 0
27.7 27.75 27.8 27.85 27.7 27.71 27.72
Acquisition Time (min) Acquisition Time (min)

Page 98 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.7113 Benzenamine, N,N,3-trimethyl-4- 6237.3 60.0 54-88-6 C15H17N3
(phenylazo)-
Component RT: 27.7113
Counts

x102 98.0 239.0

0.9
0.8
0.7
0.6 134.0
0.5
0.4
0.3
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Benzenamine, N,N,3-trimethyl-4-(phenylazo)- (NIST20.L)
Counts

x102 134.0
0.9
0.8 239.0
0.7
0.6
0.5
0.4
0.3
0.2 77.0 91.0
0.1 42.0 51.0 118.0 162.0
65.0 104.0
15.0 27.0 147.0 180.0 194.0 210.0 224.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (27.6953-27.7259 min, 4 scans) HE1.D
Counts

x102 207.0
0.9 281.1
0.8
0.7
0.6
0.5 85.1
0.4 239.2
112.9
0.3 135.0
0.2 154.0 191.0 253.0 354.9
0.1 267.1 299.2 331.0 405.2
225.1 430.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.7113 EIC Peaks
Counts

Counts

x103 Component x103 98.0

98.0 239.0
4.5 1.6
4 239.0 134.0
1.4
3.5 134.0 240.0
1.2
3
240.0 1 299.0
2.5
2 299.0 0.8
1.5 0.6
1 0.4
0.5 0.2
0 0
27.7 27.75 27.8 27.85 27.7 27.71 27.72
Acquisition Time (min) Acquisition Time (min)

Page 99 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.8462 Benzene, 1,3-hexadienyl- 50352.1 75.3 41635-77-2 C12H14
Component RT: 27.8462
Counts

x102 129.1
0.9
0.8 83.1 115.0
0.7 97.1
0.6 91.1
0.5 141.1
0.4 155.1
0.3 169.1
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Benzene, 1,3-hexadienyl- (NIST20.L)
Counts

x102 129.0
0.9
0.8
0.7
0.6
0.5
0.4 158.0
0.3
115.0 143.0
0.2 91.0
0.1 28.0 39.0 51.0 65.0 77.0 102.0
57.0 71.0 152.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (27.8093-27.8994 min, 9 scans) HE1.D
Counts

x102 207.0
0.9
0.8 129.1
0.7
83.1
0.6 97.1
0.5
0.4 141.1
0.3 281.0
0.2 169.2 191.1 253.1 340.9 405.1 429.0
0.1 239.2 315.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.8462 EIC Peaks
Counts

Counts

x104 Component x103 129.1

129.1 128.0
2 3
128.0 83.1
1.75 2.5
1.5 115.0 115.0
1.25 83.1 2 97.1
1 97.1 1.5
0.75
0.5 1
0.25 0.5
0
27.8 27.85 27.9 27.85 27.9
Acquisition Time (min) Acquisition Time (min)

Page 100 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.0126 Bis(2-ethylhexyl) phthalate 5040.8 76.2 117-81-7 C24H38O4
Component RT: 28.0126
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4 167.1
0.3
0.2 279.1
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Bis(2-ethylhexyl) phthalate (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4 167.0
0.3
0.2 41.0 57.0
0.1 29.0 83.0 113.0 279.0
132.0 207.0 390.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
+ Scan (27.9912-28.0320 min, 3 scans) HE1.D
Counts

x102 207.1
0.9
0.8
0.7 148.9
0.6 85.1
0.5 281.1
0.4 127.1
0.3
167.0 252.9
0.2 191.1 341.1
0.1 239.2 266.9 405.0
315.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 28.0126 EIC Peaks
Counts

Counts

x103 Component x103 149.0

3 149.0 167.1
2.25
167.1 2 279.1
2.5
279.1 1.75
2 1.5
1.25
1.5
1
1 0.75
0.5
0.5
0.25
0 0
28 28.05 28 28.01 28.02
Acquisition Time (min) Acquisition Time (min)

Page 101 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.2019 2-(2,6-Dimethyl-phenyl)-5-fluoro- 1514.8 66.4 1000278-28-0 C16H12FNO2
isoindole-1,3-dione
Component RT: 28.2019
Counts

x102 269.0
0.9 251.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
2-(2,6-Dimethyl-phenyl)-5-fluoro-isoindole-1,3-dione (NIST20.L)
Counts

x102 269.0
251.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 94.0 224.0
0.2 122.0
0.1 103.0 148.0
39.0 51.0 65.0 77.0 133.0 157.0 170.0
183.0 198.0 212.0 240.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (28.1850-28.2156 min, 4 scans) HE1.D
Counts

x102 207.0 281.0

0.9
0.8
0.7
0.6
0.5
0.4 85.0
0.3
127.0 190.9 252.9
0.2 155.3
176.8 341.0
0.1 239.0 314.9 405.2 429.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.2019 EIC Peaks
Counts

Counts

x102 Component x102 269.0

269.0 251.0
7
251.0 2.5 250.2
6
250.2 2
5
4 1.5
3
1
2
1 0.5

0 0
28.18 28.2 28.18 28.2 28.22
Acquisition Time (min) Acquisition Time (min)

Page 102 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.8030 dl-.alpha.-Tocopherol 30769.7 85.8 10191-41-0 C29H50O2
Component RT: 28.8030
Counts

x102 165.0
0.9
0.8 430.4
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
dl-.alpha.-Tocopherol (NIST20.L)
Counts

x102 165.0
0.9 430.0
0.8
0.7
0.6
0.5
0.4
43.0
0.3
0.2 57.0
0.1 69.0 91.0 205.0
27.0 136.0 177.0 302.0
218.0 344.0 372.0 415.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
+ Scan (28.7359-28.9298 min, 20 scans) HE1.D
Counts

x102 207.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 281.0
0.2 91.1 165.0 430.4
135.0 154.9 191.0 253.0
0.1 331.1 355.2 405.0
221.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.8030 EIC Peaks
Counts

Counts

x103 Component x103 165.0

165.0 1.8 430.4
3.5 430.4 1.6 164.0
3 1.4
431.3 431.3
2.5 1.2
164.0 1
2
0.8
1.5
0.6
1 0.4
0.5 0.2
0 0
28.8 28.9 28.8 28.85 28.9
Acquisition Time (min) Acquisition Time (min)
File Name BE3.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Sample Name Sample Type Sample
Method Path Name Method Version
Acq. Method File CHIET THUC VAT_CHUAN_1 Acq. Method Path D:\MassHunter\GCMS\1\methods\THAY HA_CHIET MAU
THUC VAT\
Page 103 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
File Name BE3.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Acq. Date-Time 10/20/2023 11:43:51 AM Acq. Operator
Instrument Name GCMS-PAL-EI Dil. 1

Component RT Compound Name CAS# Formula Component Match Factor Estimated

Area Conc.
2.0501 Cyclopropane, (R,R)-1-((Z),(Z)-hexa-1',3'-dienyl)-2- 77210-41-4 C11H16 46233.5 68.8
ethenyl-
2.0503 1-Pentene, 2,3,3-trimethyl-5-phenyl- 1000150-35-4 C14H20 42048.3 66.6
2.3246 2-Propenoic acid, 2-methyl- 79-41-4 C4H6O2 475724.2 92.8
6.3123 4(H)-Pyridine, N-acetyl- 67402-83-9 C7H9NO 39333.2 76.8
16.5344 Benzenemethanol, 4-methyl-.alpha.-(1-methyl-2- 83173-76-6 C12H16O 11953.3 84.6
propenyl)-, (R*,R*)-
16.5352 Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- 2491-32-9 C14H12O2 10143.8 80.2
17.7428 Spiro[2.4]heptane, 1,5-dimethyl-6-methylene- 62238-24-8 C10H16 78533.9 82.6
18.1536 .beta.-BERGAMOTENE 1000425-19-8 C15H24 15011.7 75.4
18.1546 Silane, dimethoxymethyl- 16881-77-9 C3H10O2Si 9095.0 73.6
18.6994 Bicyclo[2.2.1]hept-2-ene, 2,3-dimethyl- 529-16-8 C9H14 38810.9 89.7
18.8572 2,3-Dimethyltricyclo[2.2.1.02,6]heptane-3-carboxylic 562-66-3 C10H14O2 27399.4 82.3
acid
20.2189 3-((3R)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3- 16933-18-9 C12H18O 112678.9 89.6
yl)propanal
20.4142 Thioglycolic acid, S-isopropyloxycarbonyl- 1000476-02-0 C6H10O4S 16466.7 87.3
20.5886 Phenol, 2-propyl- 644-35-9 C9H12O 26542.0 94.3
20.5886 Phenol, 4-propyl- 645-56-7 C9H12O 29421.4 94.4
20.7254 1,3-Benzoxazole-7-carboxylic acid, 2-methyl-, 4- 1000337-18-5 C15H10N2O5 7844.2 69.1
nitrophenyl ester
20.7891 Propanoic acid, 3-chloro-, 4-formylphenyl ester 1010142-41-5 C10H9ClO3 21042.2 84.7
21.0431 Nortricyclyl bromide 1000342-32-2 C7H9Br 9368.6 59.9
21.2554 Tricyclo[2.2.1.0(2,6)]heptane, 1,7-dimethyl-7-(4- 512-61-8 C15H24 207219.0 94.7
methyl-3-pentenyl)-, (-)-
21.3425 1-Octadecanol, methyl ether 1000406-29-3 C19H40O 85744.0 83.4
21.4148 .beta.-BERGAMOTENE 1000425-19-8 C15H24 30081.3 85.9
21.5531 Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4- 25532-78-9 C15H24 261353.7 96.0
methyl-3-pentenyl)-, (1S-endo)-
21.6110 Decane, 5-ethyl-5-methyl- 17312-74-2 C13H28 54538.2 87.2
21.6811 Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4- 511-59-1 C15H24 411318.6 97.1
methyl-3-pentenyl)-, (1S-exo)-
21.7206 N,N'-Ethylenebis-acrylamide 2956-58-3 C8H12N2O2 10620.5 83.1
21.8052 Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl 166273-38-7 C19H30O3 223344.8 89.8
esters
21.8709 Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl- 644-30-4 C15H22 131304.2 91.6
21.9551 Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl 166273-38-7 C19H30O3 22791.1 79.1
esters
22.0279 2-Phenyl-N-(2-pyridinylmethyl)ethanamine 418776-49-5 C14H16N2 63315.6 74.4
22.0731 4,4-Dimethyl octane 15869-95-1 C10H22 22529.4 78.0
22.0731 Pentane, 3-ethyl-2,3-dimethyl- 16747-33-4 C9H20 19731.0 81.2
22.1018 Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl 166273-38-7 C19H30O3 31511.8 80.5
esters
22.1298 Imidodicarbonic diamide, N,N',2-triphenyl- 2645-39-8 C20H17N3O2 23297.0 72.7
22.1755 5-Ethyl-4-methyl-2H-pyrazole-3-carbohydrazide 1000434-98-4 C7H12N4O 11298.9 67.9
22.2260 2-Hydroxybenzoic acid, [2-(2,5-dioxopyrrolidin-1-yl)- 1000265-18-4 C14H15N3O4 203978.5 70.8
1-methylethylidene]hydrazide
22.4006 Nerolidyl acetate 2306-78-7 C17H28O2 279033.3 64.5
22.4113 Dihydromyrcenol, pentafluoropropionate 1000463-72-1 C13H19F5O2 57652.4 53.9
22.4113 .alpha.-Bisabolol 515-69-5 C15H26O 67001.7 56.6
22.4286 2,5-Cyclohexadien-1-one, 2-bromo-4,4-dimethyl- 1000327-34-2 C8H9BrO 130887.5 75.5
22.5299 Benzenemethanol, .alpha.,4-dimethyl- 536-50-5 C9H12O 46714.0 82.1
22.6110 Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- 2491-32-9 C14H12O2 89240.7 78.5
22.6113 Tricyclo[3.2.2.0]nonane-2-carboxylic acid, 4- 1000254-51-6 C16H17NO4 75369.9 81.2
nitrophenyl ester
22.7047 (1R,4R)-1-methyl-4-(6-Methylhept-5-en-2- 58334-55-7 C15H26O 74894.2 77.1
yl)cyclohex-2-enol
22.7047 trans-Sesquisabinene hydrate 145512-84-1 C15H26O 73611.3 77.6
22.7905 1-Penten-3-one, 2,4-dimethyl- 3212-68-8 C7H12O 152932.6 65.3
22.8578 Benzenemethanol, 4-methyl-.alpha.-(1-methyl-2- 83173-76-6 C12H16O 116157.2 85.4
propenyl)-, (R*,R*)-
22.8583 Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- 2491-32-9 C14H12O2 21785.1 81.5
22.9863 Cedrol 77-53-2 C15H26O 1462456.0 98.4
23.0675 Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- 2491-32-9 C14H12O2 160618.0 91.5
23.1146 Carbamic acid, (1,3-dithian-2-ylmethyl)-, methyl ester 139540-22-0 C7H13NO2S2 20808.7 60.4
23.1231 Homovanillic acid 306-08-1 C9H10O4 17162.7 62.9
23.1783 1-Methyl-3-phenyl-2,4,5-trioxoimidazolidine 16935-46-9 C10H8N2O3 28566.3 70.8
23.2254 Phenol, o-(benzylthio)- 24312-63-8 C13H12OS 17837.7 59.9

Page 104 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name CAS# Formula Component Match Factor Estimated
Area Conc.
23.3111 Formamide, N-phenyl- 103-70-8 C7H7NO 393145.8 87.0
23.3424 Cycloheptanone, 4-phenyl- 67688-28-2 C13H16O 422445.6 77.0
23.3712 4(1H)-Pyridinone, 2,3-dihydro-1-methyl- 35488-00-7 C6H9NO 183593.2 60.9
23.3904 3,5-Dimethyl-1-dimethylisopropylsilyloxybenzene 1000307-91-0 C13H22OSi 65242.3 78.4
23.4370 .alpha.-Santalol 115-71-9 C15H24O 42925850.3 99.0
23.4490 2-Ethyl-4-methyltetrahydro-1,3,4-thiadiazine 1000255-78-2 C6H14N2S 55091.2 70.9
23.5211 Bergamotol, Z-.alpha.-trans- 88034-74-6 C15H24O 6445964.2 98.2
23.5407 5-[2-[p-Chlorobenzyl]-1-pyrrolidinyl]-2- 1000251-02-0 C18H16ClN3O2 14798.4 59.3
nitrobenzonitrile
23.6153 Santalol, E-cis,epi-.beta.- 14490-17-6 C15H24O 3859486.0 98.7
23.7057 .beta.-Santalol 77-42-9 C15H24O 20581720.8 99.1
23.7253 Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)- 6123-63-3 C12H12N2O 56290.4 54.1
23.7767 (-)-R-Phenethanamine, 1-methyl-N-vanillyl- 1000127-90-4 C17H21NO2 36307.6 64.5
23.8293 1,2-Benzenediol, O-(4-butylbenzoyl)-O'- 1010329-73-6 C22H26O5 62183.8 70.5
(isobutoxycarbonyl)-
23.8385 Santalol, trans-.beta.- 98718-53-7 C15H24O 1446259.5 96.5
23.8385 .beta.-Santalol 77-42-9 C15H24O 1439402.7 96.2
23.9007 N-(4-Methylphenyl)-2-diazo-2-cyano-acetamide 122098-07-1 C10H8N4O 251188.2 64.9
23.9405 Lanceol, cis 10067-28-4 C15H24O 2760069.3 90.5
23.9621 6-[4-Fluorophenyl]-N-methyl-1,2,4,5-tetrazin-3-amine 72115-89-0 C9H8FN5 699480.8 80.3
24.0750 2-Benzyl-5,5-dimethylhexahydropyrrolo[1,2- 1000482-34-4 C14H20N2O2S 26895.2 51.8
b][1,2,5]thiadiazole 1,1-dioxide
24.0795 2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3- 77846-84-5 C13H18O3 258219.0 86.2
oxo-1-butenyl)-
24.1258 Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- 2491-32-9 C14H12O2 119835.0 90.3
24.1881 Benzenemethanol, 4-methyl-.alpha.-(1-methyl-2- 83173-76-6 C12H16O 199165.3 86.0
propenyl)-, (R*,R*)-
24.2634 2-Propenoic acid, 3-(3-thienyl)-, methyl ester 135835-43-7 C8H8O2S 27661.0 84.1
24.2880 Furane-2-carboxamide, N-(3-cyano-4-methyl-2- 1000274-07-7 C11H8N2O2S 21525.3 68.2
thienyl)-
24.3395 Di(2-picolyl)amine 1539-42-0 C12H13N3 63965.6 55.7
24.3721 4-Amino-2-methyl-2H-pyrazole-3-carboxylic acid 1010297-25-5 C5H7N3O2 28138.9 65.1
24.4275 Tricyclo[3.1.0.0(2,4)]hexane, 3,3,6,6-tetramethyl-, 58987-01-2 C10H16 214380.4 65.9
(1.alpha.,2.beta.,4.beta.,5.alpha.)-
24.4295 Myrtene acid bromide 1000159-35-0 C10H13BrO 321461.9 70.2
24.4371 3-Methylbenzothiophene 1455-18-1 C9H8S 11969.0 66.9
24.6128 Bicyclo[2.2.1]heptan-2-one, 7,7-dimethyl- 514-15-8 C9H14O 276032.8 77.8
24.6256 Aureonitol, acetate 1000505-88-6 C15H20O3 1100831.7 69.5
24.6669 Bicyclo[3.1.0]hex-3-en-2-one, 5-(1-methylethyl)- 36262-12-1 C9H12O 205418.1 79.4
24.7367 Dodecane, 1-iodo- 4292-19-7 C12H25I 100417.8 82.6
24.7901 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8- 82304-66-3 C17H24O3 72558.2 58.7
dione
24.8914 1.6-Farnesadiene-3.10.11-triol, acetate 1000512-91-5 C17H30O4 1613915.3 76.6
24.8952 1-Methyl-1-trimethylsilyl-2,3-benzo-1-sila-2- 1000423-72-8 C12H20Si2 59336.2 55.6
cyclopentene
24.9557 Octa-3,5-diene-2,7-dione, 4,5-dihydroxy- 1000266-61-0 C8H10O4 44187.0 82.7
24.9811 Phthalic acid, octyl tridec-2-yn-1-yl ester 1000315-44-1 C29H44O4 387848.3 66.2
25.0027 5-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo-, 54699-44-4 C18H24O4 43492.9 61.0
nonyl ester
25.0531 .beta.-Santalol 77-42-9 C15H24O 3002252.5 89.9
25.0735 2-t-Butyl-1-methyl-3-phenyl-imidazolidin-4-one 1000188-97-9 C14H20N2O 51207.6 71.2
25.1149 Thioglycolic acid, S-(n-propyloxycarbonyl)- 1000476-01-7 C6H10O4S 334504.0 69.4
25.1666 1-Hexene, 1-iodo-, (E)- 16644-98-7 C6H11I 67703.5 63.6
25.2125 Benzene, (4-chlorobutoxy)- 2651-46-9 C10H13ClO 28707.1 71.4
25.2777 .alpha.-Santalol 115-71-9 C15H24O 1506043.6 91.1
25.4338 p-Mentha-1,5-dien-8-ol 1686-20-0 C10H16O 152374.9 77.5
25.4395 Iron, (.eta.5-2,4-cyclopentadien-1-yl)(.eta.5-1H- 11077-12-6 C9H9FeN 68770.3 65.3
pyrrol-1-yl)-
25.6871 Neophytadiene 504-96-1 C20H38 181427.4 82.9
25.7271 Pyrrolidine, 2,5-dicarbonitrile 1000196-26-1 C6H7N3 50366.2 75.2
25.7792 Difluoromalonic acid,diethyl ester 680-65-9 C7H10F2O4 115047.5 54.4
25.7871 (S)-N-(1-Methyl-2-pyrrolidinylmethyl)-1- 82160-07-4 C16H20N2 128649.5 58.5
naphthylamine
25.7872 Butan-2-one, 4-[pyrrolidin-2-one-5-yl]- 117155-74-5 C8H13NO2 123059.2 74.4
25.7885 2-Aminothiazole-5-carbonitrile 51640-52-9 C4H3N3S 86024.8 59.0
25.7888 2-Hydroxy-3,5-dimethylcyclopent-2-en-1-one 21834-98-0 C7H10O2 92152.6 54.3
25.7945 trans-13-Octadecenoic acid 693-71-0 C18H34O2 527946.1 73.8
25.8001 Trifluoroacetic acid, 4-methylcyclohex-3-enylmethyl 1000187-04-3 C10H13F3O2 366523.3 81.2
ester
25.8071 2H-Pyrrol-2-one, 5-ethoxy-3,4-dihydro-3,4-dimethyl-, 64833-41-6 C8H13NO2 51953.0 53.3
cis-
25.8714 Adipic acid, isobutyl octyl ester 1000324-09-8 C18H34O4 126055.9 63.9
Page 105 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name CAS# Formula Component Match Factor Estimated
Area Conc.
25.8718 D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, hexyl 1000347-80-1 C18H21F6NO3 157449.8 55.1
ester
25.8735 L-Leucine, N-methyl-N-(2-ethylhexyloxycarbonyl)-, 1000392-40-0 C29H57NO4 51436.5 61.5
tridecyl ester
25.9187 4-Isobutylpyrimidine 98489-37-3 C8H12N2 70852.5 72.2
26.0236 Methyl-2,3,4-tri-O-methyl.beta.l-arabinopyranoside 2296-43-7 C9H18O5 3979.1 62.8
26.2472 4-(Benzyl-ethyl-amino)-butyric acid, methyl ester 1000318-39-3 C14H21NO2 4164.2 80.1
26.4124 1-Benzyl-5-nitro-1H-benzoimidazole 1000318-53-6 C14H11N3O2 14651.9 58.1
26.5281 exo-7-(trans-1-Propenyl)bicyclo[4.2.0]oct-1(2)-ene 107983-42-6 C11H16 273274.4 84.6
26.7081 1H-Imidazole, 4,5-dihydro-2-phenyl- 936-49-2 C9H10N2 9815.3 70.0
26.7557 Benzene, (1-methylbutyl)- 2719-52-0 C11H16 25699.3 76.8
26.7557 2-Methyl-3-nitrophenyl .beta.-phenylpropionate 40300-01-4 C16H15NO4 30560.6 79.8
26.8327 Octa-3,5-diene-2,7-dione, 4,5-dihydroxy- 1000266-61-0 C8H10O4 4787.6 65.3
27.0554 Adipic acid, dicycloheptyl ester 1000324-72-7 C20H34O4 8740.0 58.0
27.1726 Benzamide, N-(4-fluorophenyl)-4-butyl- 1000306-99-0 C17H18FNO 4449.6 60.7
27.5829 Androst-2-en-17-amine, 4,4-dimethyl-N-(2- 53286-45-6 C29H43N 8167.1 67.0
phenylethyl)-, (5.alpha.)-
27.7094 Hexadecanoic acid, 2-hydroxy-1- 23470-00-0 C19H38O4 30403.1 55.9
(hydroxymethyl)ethyl ester
27.8480 Benzene, 1,4,9-decatrienyl- 13393-63-0 C16H20 138853.6 78.0
27.8749 1-Tetracosene 10192-32-2 C24H48 151328.8 77.6
28.0107 Bis(2-ethylhexyl) phthalate 117-81-7 C24H38O4 33408.7 63.9
28.0109 Phthalic acid, di(6-methylhept-2-yl) ester 1000377-97-3 C24H38O4 35341.3 69.2
28.0184 2-(2',4'-Dimethoxyphenyl)-6-methoxy-benzofuran 67685-23-8 C17H16O4 5892.9 61.5

Page 106 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Sample Chromatogram
+ TIC Scan BE3.D ()
Counts

23.4370
x107

2.55
2.5
2.45
2.4
2.35
2.3
2.25
2.2
2.15
2.1
2.05
2
1.95
1.9
1.85
1.8
1.75
1.7
1.65

23.7057
1.6
1.55
1.5
1.45
1.4
1.35
1.3
1.25
1.2
1.15
1.1
1.05
1
0.95
0.9
0.85
0.8
0.75
0.7
0.65
0.6
0.55
0.5
0.45
0.4
0.35
25.0531

0.3
0.25
22.9863

0.2
24.6256

0.15
21.6811
22.4006

25.7945
26.5281
2.3246

20.2189

27.8480
17.7428

18.6994
16.5344

27.0554

0.1
6.3123

0.05
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
Acquisition Time (min)
Page 107 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.0501 Cyclopropane, (R,R)-1-((Z),(Z)-hexa- 46233.5 68.8 77210-41-4 C11H16
1',3'-dienyl)-2-ethenyl-
Component RT: 2.0501
Counts

x102 91.1
0.9
0.8
0.7
105.1
0.6 84.1
0.5
0.4
0.3 115.1
0.2 119.1
0.1 148.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
Cyclopropane, (R,R)-1-((Z),(Z)-hexa-1',3'-dienyl)-2-ethenyl- (NIST20.L)
Counts

x102 79.0
91.0
0.9
0.8
0.7
41.0
0.6
0.5
66.0
0.4 105.0
0.3 119.0
27.0
0.2 148.0
0.1 55.0 133.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (1.8432-2.3635 min, 52 scans) BE3.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
141.1
0
0 100 200 300 400 500 600 700 800 900 1000 1100
Mass-to-Charge (m/z)
Component RT: 2.0501 EIC Peaks
Counts

Counts

x103 Component x105 86.1

91.1 91.1
7 2
105.1 84.1
6 1.75
5 84.1 1.5 105.1
4 86.1 1.25 115.1
3 115.1 1
0.75
2 0.5
1 0.25
0 0
1.9 2 2.1 2.2 2.3 1.9 2 2.1 2.2 2.3
Acquisition Time (min) Acquisition Time (min)

Page 108 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.0503 1-Pentene, 2,3,3-trimethyl-5-phenyl- 42048.3 66.6 1000150-35-4 C14H20
Component RT: 2.0503
Counts

x102 91.0
0.9
0.8
0.7 105.0
84.0
0.6
0.5
0.4
0.3 115.0
0.2
0.1 148.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
1-Pentene, 2,3,3-trimethyl-5-phenyl- (NIST20.L)
Counts

x102 84.0
0.9
0.8
0.7
0.6
0.5
0.4
55.0 91.0
0.3 41.0 69.0
0.2 105.0
0.1 27.0 65.0 77.0
51.0 117.0 131.0
97.0 145.0 173.0 188.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (2.0371-2.0983 min, 7 scans) BE3.D
Counts

x102 91.0
0.9
0.8 83.9
0.7
0.6 105.0115.0
0.5 127.0
0.4 142.1 165.0
95.0
0.3
178.9 191.1
0.2 207.1 230.1
0.1 250.1 265.0 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 2.0503 EIC Peaks
Counts

Counts

x103 Component x105 86.0

91.0 91.0
7 2
6 105.0 84.0
1.75
5 84.0 1.5 105.0
4 86.0 1.25 115.0
3 115.0 1
0.75
2
0.5
1 0.25
0 0
1.9 2 2.1 2.2 1.9 2 2.1 2.2
Acquisition Time (min) Acquisition Time (min)

Page 109 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.3246 2-Propenoic acid, 2-methyl- 475724.2 92.8 79-41-4 C4H6O2
Component RT: 2.3246
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
2-Propenoic acid, 2-methyl- (NIST20.L)
Counts

x102 41.0
0.9
0.8
86.0
0.7
0.6 39.0
0.5
0.4
0.3
0.2 69.0
45.0
0.1 27.0 58.0
15.0 31.0 53.0 71.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.2923-2.4554 min, 16 scans) BE3.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
90.9
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Component RT: 2.3246 EIC Peaks
Counts

Counts

x105 Component x105 86.1

86.1 87.0
2.25 2
2 87.0 85.1
1.75
1.75 85.1 1.5
1.5
1.25
1.25
1 1
0.75 0.75
0.5 0.5
0.25 0.25
0 0
2.35 2.4 2.35 2.4
Acquisition Time (min) Acquisition Time (min)

Page 110 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
6.3123 4(H)-Pyridine, N-acetyl- 39333.2 76.8 67402-83-9 C7H9NO
Component RT: 6.3123
Counts

x102 123.0
0.9
0.8
0.7
0.6
0.5
0.4 80.0
0.3
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
4(H)-Pyridine, N-acetyl- (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
123.0
0.4
0.3
0.2 43.0
0.1 53.0 78.0
48.0 63.0 70.0 86.0 93.0 99.0 104.0 110.0 119.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (6.2914-6.3525 min, 5 scans) BE3.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
123.1
0.5
0.4
0.3
0.2
0.1 81.0 90.9 92.9 95.2 115.0
0
74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 124 126 128 130
Mass-to-Charge (m/z)
Component RT: 6.3123 EIC Peaks
Counts

Counts

x103 Component x104 80.0

8 123.0 123.0
0.8
7 80.0 81.0
0.7
6 81.0 0.6
5 0.5
4 0.4
3 0.3
2 0.2
1 0.1
0 0
6.3 6.35 6.4 6.45 6.3 6.35 6.4 6.45
Acquisition Time (min) Acquisition Time (min)

Page 111 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
16.5344 Benzenemethanol, 4-methyl-.alpha.-(1- 11953.3 84.6 83173-76-6 C12H16O
methyl-2-propenyl)-, (R*,R*)-
Component RT: 16.5344
Counts

x102 121.1
0.9 93.1
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Benzenemethanol, 4-methyl-.alpha.-(1-methyl-2-propenyl)-, (R*,R*)- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5 93.0
0.4
0.3
0.2 77.0
0.1 39.0 65.0
27.0 51.0 74.0 83.0 105.0 115.0 128.0 143.0 159.0 176.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (16.4424-16.5649 min, 13 scans) BE3.D
Counts

x102 91.0
0.9
0.8
0.7 93.1 121.1
0.6
0.5
0.4
0.3 119.0
0.2 85.0 89.0 102.1 134.1
80.9 97.0 152.0
0.1 109.9 128.0
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 16.5344 EIC Peaks
Counts

Counts

x103 Component x103 121.1

121.1 93.1
3 1.2
93.1 91.1
2.5 91.1 1 119.1
2 119.1 0.8
1.5 0.6
1 0.4
0.5 0.2
0 0
16.5 16.55 16.5 16.55
Acquisition Time (min) Acquisition Time (min)

Page 112 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
16.5352 Ethanone, 1-(4-hydroxyphenyl)-2- 10143.8 80.2 2491-32-9 C14H12O2
phenyl-
Component RT: 16.5352
Counts

x102 121.0
0.9 93.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
65.0
0.2 93.0
0.1
41.0 51.0 75.0 152.0 165.0 212.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (16.4424-16.5649 min, 13 scans) BE3.D
Counts

x102 91.0
0.9
0.8
0.7 93.1 121.1
0.6
0.5
0.4
0.3 119.0
0.2 85.0 89.0 102.1 134.1
80.9 97.0 152.0
0.1 109.9 128.0
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 16.5352 EIC Peaks
Counts

Counts

x103 Component x103 121.0

3 121.0 93.0
93.0 1.2 91.0
2.5
91.0 1
2
0.8
1.5
0.6
1 0.4
0.5 0.2
0 0
16.5 16.55 16.5 16.55
Acquisition Time (min) Acquisition Time (min)

Page 113 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.7428 Spiro[2.4]heptane, 1,5-dimethyl-6- 78533.9 82.6 62238-24-8 C10H16
methylene-
Component RT: 17.7428
Counts

x102 93.0
0.9
0.8
0.7
0.6 105.0
0.5
0.4
0.3 98.0
0.2 121.0
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Spiro[2.4]heptane, 1,5-dimethyl-6-methylene- (NIST20.L)
Counts

x102 79.0
93.0
0.9
0.8
0.7
0.6
0.5
0.4 107.0
0.3
41.0 67.0 121.0
0.2
53.0
0.1 29.0 136.0
100.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (17.6872-17.8702 min, 17 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5
0.4 91.1 105.1
0.3
0.2 98.1 107.1 144.1
119.0 126.1
0.1 81.0 84.0 103.0 110.0 114.9 131.1
87.0 149.1
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
Component RT: 17.7428 EIC Peaks
Counts

Counts

x104 Component x103 93.0

93.0 94.0
2 5
94.0 91.0
1.75 4
91.0 105.0
1.5
1.25 105.0 3 98.0
1 98.0
0.75 2
0.5 1
0.25
0 0
17.7 17.8 17.7 17.75 17.8 17.85
Acquisition Time (min) Acquisition Time (min)

Page 114 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.1536 .beta.-BERGAMOTENE 15011.7 75.4 1000425-19-8 C15H24
Component RT: 18.1536
Counts

x102 93.1
0.9 105.1
0.8 119.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
.beta.-BERGAMOTENE (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7 93.0
0.6 41.0
0.5
0.4 69.0
0.3 107.0
0.2 55.0 77.0
0.1 27.0 135.0 161.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (18.1004-18.2264 min, 12 scans) BE3.D
Counts

x102 91.1
0.9 93.0
0.8 119.1
0.7
0.6
0.5 105.0
131.1
0.4 84.0
0.3 134.9
102.0
0.2 96.9 111.1 125.9
0.1 88.9 146.1 150.2 161.1
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
Component RT: 18.1536 EIC Peaks
Counts

Counts

x103 Component x103 91.1

93.1 1.2 93.1
3
91.1 1 119.1
2.5
105.1 105.1
2 0.8
119.1
1.5 0.6
1 0.4
0.5
0.2
0
0
18.2 18.3 18.2 18.3
Acquisition Time (min) Acquisition Time (min)

Page 115 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.1546 Silane, dimethoxymethyl- 9095.0 73.6 16881-77-9 C3H10O2Si
Component RT: 18.1546
Counts

x102 93.0
0.9
0.8 91.0 105.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
Silane, dimethoxymethyl- (NIST20.L)
Counts

x102 91.0
105.0
0.9
0.8
0.7 61.0
0.6 75.0
0.5 45.0 59.0
0.4
0.3
0.2 29.0
43.0
0.1 39.0 47.0 52.0 71.0
57.0 86.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
+ Scan (18.1004-18.2264 min, 12 scans) BE3.D
Counts

x102 91.1
0.9 93.0
0.8 119.1
0.7
0.6
0.5 105.0
131.1
0.4 84.0
0.3 134.9
102.0
0.2 96.9 111.1 125.9
0.1 88.9 146.1 150.2 161.1
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
Component RT: 18.1546 EIC Peaks
Counts

Counts

x103 Component x103 91.0

93.0 1.2 93.0

2 105.0 1 105.0
91.0
1.5 0.8

1 0.6
0.4
0.5
0.2
0
0
18.15 18.2 18.15 18.2
Acquisition Time (min) Acquisition Time (min)

Page 116 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.6994 Bicyclo[2.2.1]hept-2-ene, 2,3-dimethyl- 38810.9 89.7 529-16-8 C9H14
Component RT: 18.6994
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 122.1
0.3 91.1
0.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Bicyclo[2.2.1]hept-2-ene, 2,3-dimethyl- (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4 79.0
0.3
0.2 122.0
0.1 107.0
18.0 28.0 41.0 55.0 67.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (18.6577-18.7583 min, 10 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
91.1 122.1
0.2
0.1 105.1
81.0 85.0 96.9 101.0 111.2 115.0 118.9 126.0 131.1 134.9 140.1 143.9
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Component RT: 18.6994 EIC Peaks
Counts

Counts

x104 Component x103 94.1

94.1 122.1
1.2 122.1 6 91.1
1 91.1 5 93.1
0.8 93.1 4 95.1
0.6 95.1 3
0.4 2
0.2 1
0 0
18.7 18.75 18.7 18.75
Acquisition Time (min) Acquisition Time (min)

Page 117 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.8572 2,3- 27399.4 82.3 562-66-3 C10H14O2
Dimethyltricyclo[2.2.1.02,6]heptane-3-
carboxylic acid
Component RT: 18.8572
Counts

x102 121.1
0.9 93.1
0.8
0.7 166.1
0.6 105.1
0.5
0.4
98.1
0.3
111.1 125.1
0.2
0.1 148.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
2,3-Dimethyltricyclo[2.2.1.02,6]heptane-3-carboxylic acid (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7 93.0
0.6
0.5 74.0
105.0
0.4 166.0
0.3 39.0
98.0 111.0 125.0
0.2 53.0 66.0
0.1 27.0 133.0 148.0
59.0 87.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (18.8106-18.9001 min, 8 scans) BE3.D
Counts

x102 121.1
0.9
91.1
0.8
0.7 166.1
0.6
0.5 105.1
0.4 111.0
98.0 124.9
0.3
0.2 80.1 148.0
0.1 83.0 87.1 115.1 133.0
142.0 155.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175
Mass-to-Charge (m/z)
Component RT: 18.8572 EIC Peaks
Counts

Counts

x104 Component x103 121.1

121.1 93.1
1.2 2.5
93.1 166.1
1
166.1 2 91.1
0.8
91.1 105.1
0.6 1.5
105.1
0.4 1
0.2
0.5
0
18.85 18.9 18.95 18.84 18.86 18.88
Acquisition Time (min) Acquisition Time (min)

Page 118 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.2189 3-((3R)-2,3- 112678.9 89.6 16933-18-9 C12H18O
Dimethyltricyclo[2.2.1.02,6]heptan-3-
yl)propanal
Component RT: 20.2189
Counts

x102 93.0
0.9
0.8
0.7
0.6
0.5
0.4 121.0
0.3 105.0
0.2
0.1 85.0 135.0 145.0
163.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
3-((3R)-2,3-Dimethyltricyclo[2.2.1.02,6]heptan-3-yl)propanal (NIST20.L)
Counts

x102 93.0
0.9
0.8
0.7
0.6
0.5 121.0
0.4 79.0
0.3 105.0
41.0
0.2 55.0 67.0
0.1 29.0 85.0 135.0 145.0
72.0 163.0 178.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (20.1894-20.3251 min, 13 scans) BE3.D
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5 121.1
105.0
0.4
0.3
0.2 81.1
135.0 145.1
0.1 163.1 178.2 198.1 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.2189 EIC Peaks
Counts

Counts

x104 Component x104 93.0

5 93.0 91.0
91.0 1 121.0
4
121.0 0.8 119.0
3 119.0 92.0
0.6
2 92.0
0.4
1 0.2
0
20.25 20.3 20.25 20.3
Acquisition Time (min) Acquisition Time (min)

Page 119 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.4142 Thioglycolic acid, S- 16466.7 87.3 1000476-02-0 C6H10O4S
isopropyloxycarbonyl-
Component RT: 20.4142
Counts

x102 93.1
0.9
0.8
0.7
0.6 119.1
0.5
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Thioglycolic acid, S-isopropyloxycarbonyl- (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 92.0
0.2 75.0
0.1 27.0 59.0 119.0
15.0 101.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (20.3821-20.4509 min, 6 scans) BE3.D
Counts

x102 93.0
0.9
0.8
0.7
0.6 119.2
0.5
0.4 105.0
85.0
0.3 145.0
0.2
0.1 134.0 154.0 163.2 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.4142 EIC Peaks
Counts

Counts

x103 Component x103 93.1

93.1 91.1
7 3
91.1 119.1
6
92.1 2.5 92.1
5
119.1 2
4
3 1.5
2 1
1 0.5
0
20.4 20.45 20.4 20.45
Acquisition Time (min) Acquisition Time (min)

Page 120 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.5886 Phenol, 2-propyl- 26542.0 94.3 644-35-9 C9H12O
Component RT: 20.5886
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 136.0
0.1 91.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Phenol, 2-propyl- (NIST20.L)
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 136.0
0.2 77.0
0.1 39.0 51.0 91.0
63.0 115.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (20.5557-20.7471 min, 18 scans) BE3.D
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4 93.1
0.3 160.1
80.1
0.2 121.1 142.0
0.1
180.2 253.2 330.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 20.5886 EIC Peaks
Counts

Counts

x104 Component x103 107.0

107.0 91.0
0.8 6
136.0 136.0
0.7
108.0 5 108.0
0.6
0.5 91.0 4
0.4 3
0.3
2
0.2
0.1 1
0 0
20.6 20.65 20.7 20.6 20.65 20.7
Acquisition Time (min) Acquisition Time (min)

Page 121 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.5886 Phenol, 4-propyl- 29421.4 94.4 645-56-7 C9H12O
Component RT: 20.5886
Counts

x102 107.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 136.1
0.1 91.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Phenol, 4-propyl- (NIST20.L)
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 136.0
77.0
0.1 27.0 39.0 51.0 65.0 91.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (20.5554-20.7477 min, 19 scans) BE3.D
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4 93.1
0.3 160.1
80.1
0.2 121.1 142.0
0.1
180.2 253.2 330.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 20.5886 EIC Peaks
Counts

Counts

x104 Component x103 107.1

107.1 91.1
0.8 6
136.1 136.1
0.7
108.1 5 108.1
0.6
0.5 91.1 4
0.4 3
0.3 2
0.2
0.1 1
0 0
20.6 20.65 20.7 20.6 20.65 20.7
Acquisition Time (min) Acquisition Time (min)

Page 122 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.7254 1,3-Benzoxazole-7-carboxylic acid, 2- 7844.2 69.1 1000337-18-5 C15H10N2O5
methyl-, 4-nitrophenyl ester
Component RT: 20.7254
Counts

x102 160.2
0.9
0.8
0.7
0.6 91.1 134.1
0.5
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
1,3-Benzoxazole-7-carboxylic acid, 2-methyl-, 4-nitrophenyl ester (NIST20.L)
Counts

x102 160.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 132.0
63.0
0.2
0.1 39.0 51.0 77.0 91.0 104.0
149.0 182.0 225.0 251.0 268.0 298.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (20.6972-20.7764 min, 7 scans) BE3.D
Counts

x102 160.1
0.9 93.0
0.8 80.1
0.7
0.6
0.5 108.0 122.0
0.4 134.1
0.3
145.1
0.2
0.1 178.1 190.9 252.8 330.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 20.7254 EIC Peaks
Counts

Counts

x103 Component x103 91.1

4 160.2 2 160.2
3.5 91.1 1.75 134.1
3 134.1 1.5 132.1
2.5 1.25
132.1
2 1
1.5 0.75
1 0.5
0.5 0.25
0 0
20.75 20.75
Acquisition Time (min) Acquisition Time (min)

Page 123 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.7891 Propanoic acid, 3-chloro-, 4- 21042.2 84.7 1010142-41-5 C10H9ClO3
formylphenyl ester
Component RT: 20.7891
Counts

x102 93.0 122.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Propanoic acid, 3-chloro-, 4-formylphenyl ester (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4 93.0
0.3 65.0
0.2
0.1 50.0 55.0 74.0 177.0
0
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (20.7671-20.8600 min, 10 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 107.1 122.1 174.1
0.1 81.0 129.0 145.1 160.0 252.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.7891 EIC Peaks
Counts

Counts

x103 Component x103 93.0

122.0 91.0
7 3
93.0 122.0
6 2.5
91.0 121.0
5
121.0 2 123.0
4
123.0 1.5
3
2 1
1 0.5
0 0
20.8 20.85 20.8 20.85
Acquisition Time (min) Acquisition Time (min)

Page 124 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.0431 Nortricyclyl bromide 9368.6 59.9 1000342-32-2 C7H9Br
Component RT: 21.0431
Counts

x102 91.1
0.9
0.8 132.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Nortricyclyl bromide (NIST20.L)
Counts

x102 93.0
0.9
0.8
0.7
0.6 77.0
0.5
0.4 39.0
0.3
65.0
0.2 27.0
51.0
0.1 172.0
15.0 32.0 105.0 119.0 144.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (20.9824-21.1300 min, 15 scans) BE3.D
Counts

x102 85.0
0.9 151.0
0.8
0.7
0.6
0.5
0.4 107.0 121.0 132.0
0.3
0.2
0.1 160.9 180.1 191.0 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.0431 EIC Peaks
Counts

Counts

x103 Component x103 93.1

91.1 91.1
1.6
2.5
132.1 1.4 132.1
2 93.1 1.2
1.5 1
0.8
1
0.6
0.5 0.4
0 0.2
21 21.05 21.1 21 21.05 21.1
Acquisition Time (min) Acquisition Time (min)

Page 125 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.2554 Tricyclo[2.2.1.0(2,6)]heptane, 1,7- 207219.0 94.7 512-61-8 C15H24
dimethyl-7-(4-methyl-3-pentenyl)-, (-)-
Component RT: 21.2554
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4 107.0
121.0
0.3
0.2 189.0 204.0
133.0 161.0
0.1 86.0 148.0 176.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Tricyclo[2.2.1.0(2,6)]heptane, 1,7-dimethyl-7-(4-methyl-3-pentenyl)-, (-)- (NIST20.L)
Counts

x102 94.0
41.0
0.9
0.8
0.7
0.6
0.5
0.4 79.0 107.0
0.3 55.0 69.0
121.0
0.2 161.0 189.0 204.0
0.1 133.0
148.0 176.0
128.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (21.2032-21.3286 min, 12 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
107.1
0.2 121.1
0.1 85.1 161.1 189.2 204.2
133.0 148.1 176.2 220.4 252.8 330.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.2554 EIC Peaks
Counts

Counts

x105 Component x104 94.0

94.0 2 93.0
1 93.0 1.75 91.0
91.0 1.5 95.0
0.8
1.25
95.0 107.0
0.6 1
107.0
0.4 0.75
0.5
0.2
0.25
0
21.25 21.3 21.25 21.3
Acquisition Time (min) Acquisition Time (min)

Page 126 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.3425 1-Octadecanol, methyl ether 85744.0 83.4 1000406-29-3 C19H40O
Component RT: 21.3425
Counts

x102 83.0
0.9
97.0
0.8
0.7
0.6
0.5 111.0
0.4
0.3
0.2 125.0 140.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
1-Octadecanol, methyl ether (NIST20.L)
Counts

x102 45.0
0.9 83.0
0.8
57.0 69.0
0.7 97.0
0.6
0.5
0.4 111.0
0.3
0.2 29.0 125.0
0.1 139.0 154.0 168.0 252.0
182.0 196.0 210.0 224.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
+ Scan (21.3197-21.3798 min, 5 scans) BE3.D
Counts

x102 83.1
0.9
0.8 98.1 111.1
0.7
0.6
0.5
0.4
0.3
0.2 125.1 140.1
0.1 105.1 161.1
147.0 177.0 204.2 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.3425 EIC Peaks
Counts

Counts

x104 Component x104 83.0

83.0 1.2 97.0
97.0 1 84.0
4
84.0 82.0
3 0.8
82.0 111.0
0.6
2 111.0
0.4
1
0.2
0
21.35 21.4 21.35 21.4
Acquisition Time (min) Acquisition Time (min)

Page 127 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.4148 .beta.-BERGAMOTENE 30081.3 85.9 1000425-19-8 C15H24
Component RT: 21.4148
Counts

x102 93.0
119.0
0.9
0.8
0.7
0.6
0.5
0.4 105.0
0.3
0.2
0.1 161.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
.beta.-BERGAMOTENE (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7 93.0
0.6 41.0
0.5
0.4 69.0
0.3 107.0
0.2 55.0 77.0
0.1 27.0 135.0 161.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (21.3951-21.4478 min, 5 scans) BE3.D
Counts

x102 93.0
119.1
0.9
0.8
0.7
105.0
0.6
0.5
0.4
0.3 84.1
97.0
0.2 135.1 161.2 204.0
0.1 146.9 169.1 189.1 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.4148 EIC Peaks
Counts

Counts

x104 Component x103 93.0

93.0 119.0
1.4 5
119.0 91.0
1.2
91.0 4 107.0
1
0.8 105.0 3 105.0
0.6 107.0
2
0.4
0.2 1
0
21.4 21.45 21.38 21.4 21.42 21.44
Acquisition Time (min) Acquisition Time (min)

Page 128 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5531 Bicyclo[2.2.1]heptane, 2-methyl-3- 261353.7 96.0 25532-78-9 C15H24
methylene-2-(4-methyl-3-pentenyl)-,
(1S-endo)-
Component RT: 21.5531
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 122.1
0.3
0.2
0.1 81.1 105.1 161.2
133.1 147.1 204.2
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S-endo)- (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4 41.0 122.0
0.3
0.2 55.0 69.0 79.0
0.1 18.0 27.0 107.0 161.0
133.0 147.0 189.0 204.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (21.5259-21.6047 min, 8 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
122.1
0.2
85.1
0.1 105.1 133.1 161.2
147.2 177.2 189.2 204.2 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.5531 EIC Peaks
Counts

Counts

x105 Component x104 94.1

94.1 122.1
1.6 6
1.4 122.1 93.1
5
1.2 93.1 91.1
1 4
91.1 95.1
0.8 3
95.1
0.6
2
0.4
0.2 1
0
21.55 21.6 21.55 21.6
Acquisition Time (min) Acquisition Time (min)

Page 129 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.6110 Decane, 5-ethyl-5-methyl- 54538.2 87.2 17312-74-2 C13H28
Component RT: 21.6110
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4
99.1
0.3 113.1
0.2 127.1 155.1
0.1 169.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Decane, 5-ethyl-5-methyl- (NIST20.L)
Counts

x102 57.0
0.9
71.0
0.8
43.0
0.7
0.6
0.5
0.4 85.0
0.3 113.0
0.2 127.0 155.0
0.1 99.0
77.0 91.0 107.0 118.0 139.0 169.0 182.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (21.5848-21.6583 min, 7 scans) BE3.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1
0.3 113.2
0.2 93.1 127.1 155.2
0.1 141.2 169.1
183.0 197.1 211.3 253.0 281.0 331.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.6110 EIC Peaks
Counts

Counts

x104 Component x104 85.1

85.1 99.1
2.5 1
99.1 113.1
2 113.1 0.8 84.1
84.1 0.6 127.1
1.5
127.1
1 0.4

0.5 0.2
0
21.6 21.62 21.64 21.6 21.62 21.64
Acquisition Time (min) Acquisition Time (min)

Page 130 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.6811 Bicyclo[2.2.1]heptane, 2-methyl-3- 411318.6 97.1 511-59-1 C15H24
methylene-2-(4-methyl-3-pentenyl)-,
(1S-exo)-
Component RT: 21.6811
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4 122.0
0.3
0.2
0.1 83.0 105.0 133.0 161.0
147.0 189.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Bicyclo[2.2.1]heptane, 2-methyl-3-methylene-2-(4-methyl-3-pentenyl)-, (1S-exo)- (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4 122.0
0.3 41.0
0.2 55.0 79.0
67.0 83.0
0.1 107.0
18.0 27.0 133.0 147.0 161.0 176.0 189.0 204.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (21.6564-21.7407 min, 8 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 122.1
0.2
0.1 107.1
83.1 133.1 161.2 189.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.6811 EIC Peaks
Counts

Counts

x105 Component x105 94.0

94.0 122.0
2.25 0.9
2 122.0 0.8 93.0
1.75 93.0 0.7 91.0
1.5 0.6
91.0 95.0
1.25 0.5
1 95.0 0.4
0.75 0.3
0.5 0.2
0.25 0.1
0
21.7 21.75 21.7 21.75
Acquisition Time (min) Acquisition Time (min)

Page 131 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7206 N,N'-Ethylenebis-acrylamide 10620.5 83.1 2956-58-3 C8H12N2O2
Component RT: 21.7206
Counts

x102 85.1
0.9
0.8
0.7 97.1
0.6 111.1
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
N,N'-Ethylenebis-acrylamide (NIST20.L)
Counts

x102 55.0
0.9
0.8
0.7
0.6
0.5 84.0
0.4 97.0
27.0
0.3
0.2
0.1 44.0 69.0
14.0 111.0 151.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (21.6965-21.7577 min, 7 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 122.1
0.3
0.2 83.2
107.1
0.1 133.1 161.1 193.1 252.9 331.1 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.7206 EIC Peaks
Counts

Counts

x103 Component x103 85.1

85.1 2.5 84.1
5
84.1 2.25 97.1
4 2
97.1 111.1
1.75
3 111.1 1.5
1.25
2
1
1 0.75
0.5
0 0.25
21.7 21.72 21.74 21.7 21.72 21.74
Acquisition Time (min) Acquisition Time (min)

Page 132 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.8052 Pentanoic acid, 5-hydroxy-, 2,4-di-t- 223344.8 89.8 166273-38-7 C19H30O3
butylphenyl esters
Component RT: 21.8052
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 206.0
0.1 91.0 115.0 147.0 163.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl esters (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4 206.0
0.3
57.0
0.2
0.1 29.0 41.0 74.0 91.0 107.0 147.0 175.0 217.0 233.0 248.0 275.0 291.0 306.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (21.7693-21.8802 min, 11 scans) BE3.D
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 119.1 132.1
0.1 91.0 105.1 206.2
145.1 163.2 253.0 281.1 327.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.8052 EIC Peaks
Counts

Counts

x105 Component x104 191.0

1.2 191.0 7 206.0

206.0 6 192.0
1
192.0 5 163.0
0.8
163.0 4 175.0
0.6
175.0 3
0.4 2
0.2 1
0 0
21.8 21.85 21.8 21.85
Acquisition Time (min) Acquisition Time (min)

Page 133 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.8709 Benzene, 1-(1,5-dimethyl-4-hexenyl)-4- 131304.2 91.6 644-30-4 C15H22
methyl-
Component RT: 21.8709
Counts

x102 119.0
132.0
0.9
0.8
0.7
0.6
0.5 105.0
0.4 202.0
145.0
0.3 91.0
0.2
0.1 159.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl- (NIST20.L)
Counts

x102 119.0
0.9 132.0
0.8
0.7
0.6
0.5 105.0
0.4
41.0
0.3 91.0 145.0 202.0
55.0
0.2 69.0 77.0
0.1 27.0 95.0 159.0 171.0 187.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (21.8292-21.9495 min, 12 scans) BE3.D
Counts

x102 119.1
0.9
0.8 132.1
0.7
0.6 91.0
0.5 105.1 202.2
0.4
145.1 191.1
0.3 83.1
0.2
0.1 163.1 176.9 220.0 252.9 327.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.8709 EIC Peaks
Counts

Counts

x105 Component x104 119.0

119.0 132.0
0.8 1.8
132.0 1.6 105.0
0.7
0.6 105.0 1.4 145.0
1.2
0.5 202.0 202.0
1
0.4 145.0 0.8
0.3 0.6
0.2 0.4
0.1 0.2
0 0
21.85 21.9 21.85 21.9
Acquisition Time (min) Acquisition Time (min)

Page 134 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.9551 Pentanoic acid, 5-hydroxy-, 2,4-di-t- 22791.1 79.1 166273-38-7 C19H30O3
butylphenyl esters
Component RT: 21.9551
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 206.2
0.1 136.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl esters (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4 206.0
0.3
57.0
0.2
0.1 29.0 41.0 74.0 91.0 107.0 147.0 175.0 217.0 233.0 248.0 275.0 291.0 306.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (21.9210-22.0536 min, 14 scans) BE3.D
Counts

x102 93.1
0.9
0.8
191.1
0.7
0.6 121.1
0.5
0.4 105.1
0.3 85.1
0.2 133.0 151.1
0.1 166.0 179.0 206.1
252.9 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 21.9551 EIC Peaks
Counts

Counts

x104 Component x104 191.2

191.2 192.2
1 0.8
192.2 206.2
0.7
0.8 206.2 0.6 136.1
136.1 0.5
0.6
0.4
0.4 0.3
0.2
0.2
0.1
0 0
21.95 22 21.95 22
Acquisition Time (min) Acquisition Time (min)

Page 135 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0279 2-Phenyl-N-(2- 63315.6 74.4 418776-49-5 C14H16N2
pyridinylmethyl)ethanamine
Component RT: 22.0279
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5
0.4 121.1
0.3 105.1
0.2 194.1
0.1 134.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
2-Phenyl-N-(2-pyridinylmethyl)ethanamine (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6 93.0
0.5
0.4
0.3
0.2 65.0
0.1
15.0 28.0 39.0 51.0 77.0 105.0
134.0 167.0 180.0 194.0 211.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (22.0029-22.0725 min, 6 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7 121.1
0.6
0.5
83.1 105.1
0.4
0.3
0.2 99.0 194.2
113.1 133.0 150.9
0.1 161.0 179.0 206.2 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.0279 EIC Peaks
Counts

Counts

x104 Component x104 93.1

93.1 121.1
3 1.2
121.1 91.1
2.5 1
91.1 105.1
2 0.8
105.1 92.1
1.5 0.6
92.1
1 0.4
0.5 0.2
0
22 22.05 22 22.02 22.04 22.06
Acquisition Time (min) Acquisition Time (min)

Page 136 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0731 4,4-Dimethyl octane 22529.4 78.0 15869-95-1 C10H22
Component RT: 22.0731
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 99.0 113.0 127.0
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
4,4-Dimethyl octane (NIST20.L)
Counts

x102 57.0
0.9 43.0
0.8 85.0
0.7
0.6
0.5
0.4
0.3 99.0
0.2 29.0 71.0
0.1 127.0
15.0 33.0 77.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (22.0434-22.1250 min, 9 scans) BE3.D
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5 83.1 91.0
0.4
0.3 119.1
0.2 99.0 133.0 155.1 206.2
0.1 169.3 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.0731 EIC Peaks
Counts

Counts

x104 Component x103 85.0

85.0 99.0
6
1 99.0 84.0
5
0.8 84.0 127.0
113.0 4 113.0
0.6
127.0 3
0.4
2
0.2
1
0
22.05 22.1 22.05 22.1
Acquisition Time (min) Acquisition Time (min)

Page 137 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0731 Pentane, 3-ethyl-2,3-dimethyl- 19731.0 81.2 16747-33-4 C9H20
Component RT: 22.0731
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 99.1 113.1
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
Pentane, 3-ethyl-2,3-dimethyl- (NIST20.L)
Counts

x102 43.0 57.0

0.9
0.8
0.7
0.6
0.5
0.4 41.0 85.0
0.3 27.0
0.2 39.0 55.0 99.0
69.0
0.1 53.0 63.067.0 77.081.0 91.0 113.0 128.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (22.0434-22.1250 min, 9 scans) BE3.D
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5 83.1 91.0
0.4
0.3 119.1
0.2 99.0 133.0 155.1 206.2
0.1 169.3 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.0731 EIC Peaks
Counts

Counts

x104 Component x103 85.1

1 85.1 99.1
6
99.1 84.1
0.8 5
84.1 113.1
0.6 113.1 4
3
0.4
2
0.2
1
0
22.06 22.08 22.1 22.06 22.08 22.1
Acquisition Time (min) Acquisition Time (min)

Page 138 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.1018 Pentanoic acid, 5-hydroxy-, 2,4-di-t- 31511.8 80.5 166273-38-7 C19H30O3
butylphenyl esters
Component RT: 22.1018
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 206.2
0.1
148.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl esters (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4 206.0
0.3
57.0
0.2
0.1 29.0 41.0 74.0 91.0 107.0 147.0 175.0 217.0 233.0 248.0 275.0 291.0 306.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (22.0536-22.1556 min, 11 scans) BE3.D
Counts

x102 191.2
0.9
0.8
0.7
0.6 91.0
0.5 83.1
0.4
0.3 119.1
132.1
0.2 99.0 107.0 155.1 206.2
0.1 145.1 169.3 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.1018 EIC Peaks
Counts

Counts

x104 Component x104 191.2

191.2 206.2
1.6 1.2
1.4 206.2 192.2
1
1.2 192.2 148.1
1 0.8
148.1
0.8 0.6
0.6 0.4
0.4
0.2 0.2
0 0
22.1 22.15 22.1
Acquisition Time (min) Acquisition Time (min)

Page 139 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.1298 Imidodicarbonic diamide, N,N',2- 23297.0 72.7 2645-39-8 C20H17N3O2
triphenyl-
Component RT: 22.1298
Counts

x102 119.1
0.9
0.8
0.7
93.1
0.6
0.5
0.4
0.3
0.2 155.1
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Imidodicarbonic diamide, N,N',2-triphenyl- (NIST20.L)
Counts

x102 93.0
0.9
119.0
0.8
0.7
0.6
0.5
0.4
0.3
64.0
0.2 39.0 51.0 212.0
0.1 77.0
106.0 331.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
+ Scan (22.1159-22.1556 min, 4 scans) BE3.D
Counts

x102 91.0
0.9 119.1
0.8
0.7
0.6 83.1 132.1 191.1
0.5
105.2
0.4
0.3 127.0 145.1 155.0
0.2 202.2
161.1 177.1
0.1 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.1298 EIC Peaks
Counts

Counts

x104 Component x103 119.1

119.1 93.1
4.5
0.8 93.1 4 91.1
91.1 3.5 155.1
0.6
155.1 3
0.4 2.5
2
0.2 1.5
1
0
22.1 22.15 22.1 22.15
Acquisition Time (min) Acquisition Time (min)

Page 140 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.1755 5-Ethyl-4-methyl-2H-pyrazole-3- 11298.9 67.9 1000434-98-4 C7H12N4O
carbohydrazide
Component RT: 22.1755
Counts

x102 137.1
0.9
0.8
0.7
0.6
0.5 85.1
0.4
0.3 168.1
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
5-Ethyl-4-methyl-2H-pyrazole-3-carbohydrazide (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5
0.4 168.0
0.3
0.2
54.0
0.1 29.0 41.0 67.0 79.0
73.0 94.0 107.0 122.0 153.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (22.1476-22.2474 min, 10 scans) BE3.D
Counts

x102 121.1
0.9
0.8 177.1
0.7 93.1 111.1
0.6
0.5
0.4 83.1
0.3
0.2 105.1 137.1
0.1 146.0 155.0 168.2 191.1 202.2 216.1 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.1755 EIC Peaks
Counts

Counts

x103 Component x103 137.1

137.1 4 85.1
6 85.1 3.5 168.1
5 168.1 3 139.1
4 139.1 2.5
3 2
1.5
2 1
1 0.5
0 0
22.15 22.2 22.18 22.2 22.22
Acquisition Time (min) Acquisition Time (min)

Page 141 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.2260 2-Hydroxybenzoic acid, [2-(2,5- 203978.5 70.8 1000265-18-4 C14H15N3O4
dioxopyrrolidin-1-yl)-1-
methylethylidene]hydrazide
Component RT: 22.2260
Counts

x102 121.0
0.9
0.8
0.7 111.0
0.6 93.0 177.0
0.5
0.4
0.3 83.0
0.2
0.1 130.0 146.0 160.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
2-Hydroxybenzoic acid, [2-(2,5-dioxopyrrolidin-1-yl)-1-methylethylidene]hydrazide (NIST20.L)
Counts

x102 121.0 177.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3 65.0
39.0
0.2 55.0 93.0
0.1 84.0 99.0111.0 134.0 152.0 169.0 186.0 200.0 217.0 233.0 247.0 274.0 289.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (22.1968-22.2781 min, 8 scans) BE3.D
Counts

x102 121.1
0.9
0.8 93.1 177.1
0.7 111.1
0.6
0.5
0.4
83.1
0.3
0.2 105.1
0.1 134.2 146.0 155.2 191.1
99.1 207.2 220.1 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.2260 EIC Peaks
Counts

Counts

x105 Component x104 121.0

121.0 111.0
1.2
111.0 3 93.0
1 2.5
93.0 177.0
0.8 177.0 2 83.0
0.6 83.0 1.5
0.4 1
0.2 0.5
0
22.2 22.25 22.3 22.25
Acquisition Time (min) Acquisition Time (min)

Page 142 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.4006 Nerolidyl acetate 279033.3 64.5 2306-78-7 C17H28O2
Component RT: 22.4006
Counts

x102 80.1 195.1

0.9
0.8
0.7 121.1
0.6 93.1
0.5
0.4 148.1
0.3
0.2 109.1 134.1
0.1 166.1
204.2
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Nerolidyl acetate (NIST20.L)
Counts

x102 69.0
0.9
0.8 93.0
43.0
0.7
0.6
0.5
0.4 107.0
0.3 55.0 80.0
0.2 121.0 136.0
29.0 161.0 204.0
0.1 147.0 189.0
15.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (22.3719-22.4821 min, 11 scans) BE3.D
Counts

x102 93.1
80.1 121.1
0.9
0.8
0.7
0.6
0.5 195.1
0.4
0.3
0.2 148.0
107.1 133.1
0.1 161.0 177.1 202.2
216.1 253.0 327.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.4006 EIC Peaks
Counts

Counts

x105 Component x104 80.1

195.1 121.1
1.4 2
80.1 1.75 93.1
1.2
121.1 1.5 195.1
1
81.1 1.25 81.1
0.8 1
0.6 93.1
0.75
0.4 0.5
0.2 0.25
0 0
22.4 22.45 22.4 22.45
Acquisition Time (min) Acquisition Time (min)

Page 143 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.4113 Dihydromyrcenol, 57652.4 53.9 1000463-72-1 C13H19F5O2
pentafluoropropionate
Component RT: 22.4113
Counts

x102 82.1
0.9 119.1
0.8
0.7
0.6
0.5
95.1
0.4 109.1
0.3
0.2 161.2 204.2
147.1
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
Dihydromyrcenol, pentafluoropropionate (NIST20.L)
Counts

x102 55.0
82.0
0.9
0.8
0.7
0.6 41.0 67.0 95.0
0.5
0.4 119.0
0.3
0.2 109.0
29.0
0.1
15.0 147.0 163.0 177.0 191.0 205.0 217.0 231.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (22.3801-22.4617 min, 9 scans) BE3.D
Counts

x102 93.1
80.1 121.1
0.9
0.8
0.7
0.6
0.5 195.1
0.4
0.3
0.2 148.0
107.1 133.1
0.1 161.0 177.1 202.2
216.1 253.0 327.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.4113 EIC Peaks
Counts

Counts

x104 Component x104 82.1

82.1 119.1
3 0.8
119.1 95.1
0.7
2.5 95.1 109.1
0.6
2 109.1 0.5 123.1
1.5 123.1 0.4
1 0.3
0.5 0.2
0.1
0
22.4 22.45 22.4 22.425 22.45
Acquisition Time (min) Acquisition Time (min)

Page 144 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.4113 .alpha.-Bisabolol 67001.7 56.6 515-69-5 C15H26O
Component RT: 22.4113
Counts

x102 82.0
0.9 119.0
0.8
0.7
0.6
0.5
95.0
0.4 109.0
0.3
0.2 161.0 204.0
147.0
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
.alpha.-Bisabolol (NIST20.L)
Counts

x102 109.0
119.0
0.9
0.8 69.0
0.7
0.6 43.0
0.5 93.0
0.4
0.3 55.0 204.0
0.2 79.0
134.0 161.0
0.1 29.0 147.0 189.0
15.0 175.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (22.3801-22.4617 min, 9 scans) BE3.D
Counts

x102 93.1
80.1 121.1
0.9
0.8
0.7
0.6
0.5 195.1
0.4
0.3
0.2 148.0
107.1 133.1
0.1 161.0 177.1 202.2
216.1 253.0 327.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.4113 EIC Peaks
Counts

Counts

x104 Component x104 82.0

82.0 119.0
3.5 0.8
119.0 95.0
3 0.7
95.0 109.0
2.5 0.6
109.0 0.5 123.0
2
123.0 0.4
1.5
0.3
1
0.2
0.5
0.1
0
22.4 22.45 22.4 22.425 22.45
Acquisition Time (min) Acquisition Time (min)

Page 145 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.4286 2,5-Cyclohexadien-1-one, 2-bromo-4,4- 130887.5 75.5 1000327-34-2 C8H9BrO
dimethyl-
Component RT: 22.4286
Counts

x102 121.1
0.9
93.1
0.8
0.7
0.6
0.5
0.4
0.3
0.2 105.1 134.1 174.2 202.2
0.1 159.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
2,5-Cyclohexadien-1-one, 2-bromo-4,4-dimethyl- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
77.0
0.6
0.5
0.4 93.0
0.3
0.2 51.0
0.1 39.0 65.0
29.0 85.0 105.0 131.0 141.0 157.0 172.0 185.0 200.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (22.3648-22.4724 min, 11 scans) BE3.D
Counts

x102 93.1
80.1 121.1
0.9
0.8
0.7
0.6
0.5 195.1
0.4
0.3
0.2 148.0
107.1 133.1
0.1 161.0 177.1 202.2
216.1 253.0 327.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.4286 EIC Peaks
Counts

Counts

x104 Component x104 121.1

121.1 2 93.1
5 1.75
93.1 91.1
4 91.1 1.5 105.1
105.1 1.25 134.1
3
1
134.1
2 0.75
0.5
1
0.25
0
22.4 22.45 22.4 22.45
Acquisition Time (min) Acquisition Time (min)

Page 146 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5299 Benzenemethanol, .alpha.,4-dimethyl- 46714.0 82.1 536-50-5 C9H12O
Component RT: 22.5299
Counts

x102 121.0
93.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 136.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Benzenemethanol, .alpha.,4-dimethyl- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7 93.0
0.6
0.5
0.4 136.0
43.0 77.0
0.3
0.2 65.0
0.1 39.0 51.0
15.0 27.0 60.0 103.0 115.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (22.5043-22.5599 min, 5 scans) BE3.D
Counts

x102 93.1
121.1
0.9
0.8
0.7
0.6
0.5
0.4 82.0
0.3
107.1 195.1
0.2 174.1
136.1 148.0 159.1 202.1
0.1 168.0 185.1 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.5299 EIC Peaks
Counts

Counts

x104 Component x104 93.0

121.0 121.0
3 1.2
93.0 91.0
2.5 1
91.0 122.0
2 0.8
122.0 136.0
1.5 136.0 0.6
1 0.4
0.5 0.2
0
22.52 22.54 22.52 22.54
Acquisition Time (min) Acquisition Time (min)

Page 147 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.6110 Ethanone, 1-(4-hydroxyphenyl)-2- 89240.7 78.5 2491-32-9 C14H12O2
phenyl-
Component RT: 22.6110
Counts

x102 121.1
0.9
0.8
0.7
93.1
0.6
0.5
0.4
0.3
0.2 149.1
105.1
0.1 85.1 177.2 226.2
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
65.0
0.2 93.0
0.1
41.0 51.0 75.0 152.0 165.0 212.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (22.5841-22.6573 min, 8 scans) BE3.D
Counts

x102 121.1
0.9
0.8
0.7
0.6
0.5 93.0
0.4
0.3
85.1
0.2 149.0
105.1
0.1 131.0 177.0 195.0
161.0 226.2 253.1 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 22.6110 EIC Peaks
Counts

Counts

x104 Component x104 121.1

121.1 93.1
5
93.1 2 91.1
4 1.75
91.1 149.1
1.5
3 149.1 1.25 105.1
105.1 1
2 0.75
1 0.5
0.25
0 0
22.6 22.65 22.6 22.625 22.65
Acquisition Time (min) Acquisition Time (min)

Page 148 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.6113 Tricyclo[3.2.2.0]nonane-2-carboxylic 75369.9 81.2 1000254-51-6 C16H17NO4
acid, 4-nitrophenyl ester
Component RT: 22.6113
Counts

x102 121.0
0.9
0.8
0.7
93.0
0.6
0.5
0.4
0.3
0.2 149.0
105.0
0.1 177.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Tricyclo[3.2.2.0]nonane-2-carboxylic acid, 4-nitrophenyl ester (NIST20.L)
Counts

x102 79.0 93.0

0.9 121.0
0.8
0.7
0.6
0.5
0.4 55.0 67.0 149.0
0.3 41.0
0.2 105.0
0.1 129.0 163.0 287.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (22.5841-22.6573 min, 8 scans) BE3.D
Counts

x102 121.1
0.9
0.8
0.7
0.6
0.5 93.0
0.4
0.3
85.1
0.2 149.0
105.1
0.1 131.0 177.0 195.0
161.0 226.2 253.1 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 22.6113 EIC Peaks
Counts

Counts

x104 Component x104 121.0

121.0 93.0
4.5
93.0 2 91.0
4
3.5 1.75
91.0 149.0
3 1.5
149.0 1.25 105.0
2.5
2 105.0 1
1.5 0.75
1 0.5
0.5 0.25
0 0
22.6 22.62 22.64 22.6 22.62 22.64
Acquisition Time (min) Acquisition Time (min)

Page 149 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7047 (1R,4R)-1-methyl-4-(6-Methylhept-5- 74894.2 77.1 58334-55-7 C15H26O
en-2-yl)cyclohex-2-enol
Component RT: 22.7047
Counts

x102 119.1
93.1
0.9
0.8
0.7 82.1
0.6
0.5
0.4 109.1 161.2
0.3 137.1
0.2 207.0
149.1 189.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
(1R,4R)-1-methyl-4-(6-Methylhept-5-en-2-yl)cyclohex-2-enol (NIST20.L)
Counts

x102 69.0
0.9
0.8
0.7 119.0
0.6
0.5
41.0 93.0
0.4
0.3 55.0 109.0
77.0
0.2 137.0 161.0 204.0
0.1 29.0 148.0 189.0 222.0
179.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (22.6861-22.7780 min, 10 scans) BE3.D
Counts

x102 93.1
119.1
0.9
0.8
0.7 82.1
0.6
0.5
0.4 161.1
0.3 137.1
207.2
0.2 151.1
0.1 189.1
222.0 253.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.7047 EIC Peaks
Counts

Counts

x104 Component x104 93.1

5 119.1 119.1
93.1 0.8 121.1
4 0.7
82.1 82.1
3 0.6
121.1 91.1
0.5
2 91.1
0.4
0.3
1
0.2
0
22.7 22.75 22.7 22.75
Acquisition Time (min) Acquisition Time (min)

Page 150 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7047 trans-Sesquisabinene hydrate 73611.3 77.6 145512-84-1 C15H26O
Component RT: 22.7047
Counts

x102 119.0
93.0
0.9
0.8
0.7 82.0
0.6
0.5
0.4 109.0 161.0
0.3 137.0
0.2 207.0
149.0 189.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
trans-Sesquisabinene hydrate (NIST20.L)
Counts

x102 69.0
0.9
0.8
0.7 82.0
0.6 41.0 119.0
0.5 93.0
0.4 55.0
109.0
0.3
137.0 161.0 204.0
0.2
0.1 151.0
29.0 179.0 189.0 222.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (22.6861-22.7780 min, 10 scans) BE3.D
Counts

x102 93.1
119.1
0.9
0.8
0.7 82.1
0.6
0.5
0.4 161.1
0.3 137.1
207.2
0.2 151.1
0.1 189.1
222.0 253.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.7047 EIC Peaks
Counts

Counts

x104 Component x104 93.0

5 119.0 119.0
93.0 0.8 121.0
4 0.7
82.0 82.0
3 0.6
121.0 91.0
0.5
2 91.0
0.4
0.3
1
0.2
0
22.7 22.75 22.7 22.75
Acquisition Time (min) Acquisition Time (min)

Page 151 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7905 1-Penten-3-one, 2,4-dimethyl- 152932.6 65.3 3212-68-8 C7H12O
Component RT: 22.7905
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 100.0
118.1
0.3 86.1
0.2 97.1
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
1-Penten-3-one, 2,4-dimethyl- (NIST20.L)
Counts

x102 69.0
0.9
0.8
0.7
0.6
43.0
0.5
0.4
0.3 41.0 112.0
0.2
0.1
27.0 53.0 67.0 81.0 93.0 97.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (22.6861-22.9616 min, 28 scans) BE3.D
Counts

x102 112.1
0.9
0.8 93.1
0.7
0.6 121.1
0.5
84.1
0.4
0.3
0.2 151.2
0.1 189.1 207.2 252.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.7905 EIC Peaks
Counts

Counts

x104 Component x104 112.1

2 112.1 0.9 100.0

1.75 100.0 0.8 118.1
0.7
1.5 118.1 111.1
0.6
1.25 86.1 86.1
0.5
1
111.1 0.4
0.75
0.3
0.5 0.2
0.25 0.1
0
22.8 22.9 22.8 22.9
Acquisition Time (min) Acquisition Time (min)

Page 152 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.8578 Benzenemethanol, 4-methyl-.alpha.-(1- 116157.2 85.4 83173-76-6 C12H16O
methyl-2-propenyl)-, (R*,R*)-
Component RT: 22.8578
Counts

x102 93.0 121.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 87.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Benzenemethanol, 4-methyl-.alpha.-(1-methyl-2-propenyl)-, (R*,R*)- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5 93.0
0.4
0.3
0.2 77.0
0.1 39.0 65.0
27.0 51.0 74.0 83.0 105.0 115.0 128.0 143.0 159.0 176.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (22.8315-22.8776 min, 4 scans) BE3.D
Counts

x102 93.1
0.9
0.8 112.1
0.7
0.6 121.1
0.5 84.1
0.4
0.3
0.2
0.1 131.0 161.1
144.9 184.2 206.0 252.9 326.8
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 22.8578 EIC Peaks
Counts

Counts

x104 Component x104 121.0

121.0 93.0
3 0.9
93.0 0.8 91.0
2.5
91.0 0.7 94.0
2 0.6
94.0 87.0
1.5 0.5
87.0 0.4
1 0.3
0.5 0.2
0.1
0
22.8 22.9 22.8 22.9
Acquisition Time (min) Acquisition Time (min)

Page 153 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.8583 Ethanone, 1-(4-hydroxyphenyl)-2- 21785.1 81.5 2491-32-9 C14H12O2
phenyl-
Component RT: 22.8583
Counts

x102 93.1 121.1

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
65.0
0.2 93.0
0.1
41.0 51.0 75.0 152.0 165.0 212.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (22.8315-22.8776 min, 4 scans) BE3.D
Counts

x102 93.1
0.9
0.8 112.1
0.7
0.6 121.1
0.5 84.1
0.4
0.3
0.2
0.1 131.0 161.1
144.9 184.2 206.0 252.9 326.8
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 22.8583 EIC Peaks
Counts

Counts

x104 Component x104 121.1

121.1 93.1
1.6 0.9
1.4 93.1 91.1
0.8
1.2 91.1
0.7
1
0.6
0.8
0.5
0.6
0.4 0.4
0.2 0.3
0 0.2
22.85 22.86 22.87 22.85 22.86 22.87
Acquisition Time (min) Acquisition Time (min)

Page 154 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9863 Cedrol 1462456.0 98.4 77-53-2 C15H26O
Component RT: 22.9863
Counts

x102 95.0 150.0

0.9
0.8
0.7
0.6
0.5
0.4 81.0 107.0 135.0
0.3 121.0
0.2 207.0
161.0
0.1 177.0 189.0 222.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
Cedrol (NIST20.L)
Counts

x102 95.0
0.9
150.0
0.8
0.7
0.6 43.0
0.5
81.0
0.4 69.0
0.3 55.0 107.0
121.0 135.0
0.2 29.0
165.0 207.0
0.1 59.0 177.0 189.0 222.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (22.9412-23.0636 min, 13 scans) BE3.D
Counts

x102 95.1
0.9
0.8
0.7
150.2
0.6
0.5
0.4 121.1
0.3 81.1
109.1
0.2 135.1
0.1 85.1 161.2 177.1 189.2 207.2
222.2 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.9863 EIC Peaks
Counts

Counts

x106 Component x105 95.0

150.0 0.9 150.0
0.8
0.7 95.0 0.8 151.0
0.6 151.0 0.7 81.0
0.6
0.5 81.0 107.0
0.5
0.4 0.4
107.0
0.3 0.3
0.2 0.2
0.1 0.1
0
23 23.05 23.1 23 23.05 23.1
Acquisition Time (min) Acquisition Time (min)

Page 155 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0675 Ethanone, 1-(4-hydroxyphenyl)-2- 160618.0 91.5 2491-32-9 C14H12O2
phenyl-
Component RT: 23.0675
Counts

x102 121.1
0.9
0.8
0.7
0.6 93.1
0.5
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
65.0
0.2 93.0
0.1
41.0 51.0 75.0 152.0 165.0 212.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (23.0437-23.1656 min, 12 scans) BE3.D
Counts

x102 121.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 93.1
0.2 105.1
0.1 81.1 150.1 177.0 204.1 252.9 354.9 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.0675 EIC Peaks
Counts

Counts

x104 Component x104 121.1

7 121.1 3.5 93.1
6 93.1 3 91.1
5 91.1 2.5 122.1
4 122.1 2 94.1
3 94.1 1.5
2 1
1 0.5
0
23.1 23.15 23.2 23.1 23.15
Acquisition Time (min) Acquisition Time (min)

Page 156 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1146 Carbamic acid, (1,3-dithian-2-ylmethyl)- 20808.7 60.4 139540-22-0 C7H13NO2S2
, methyl ester
Component RT: 23.1146
Counts

x102 119.1
0.9
0.8
0.7
0.6
0.5
0.4 132.1
0.3
0.2 80.1
0.1 182.1
138.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Carbamic acid, (1,3-dithian-2-ylmethyl)-, methyl ester (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 132.0
45.0 59.0 207.0
0.1 28.0 39.0 75.0 88.0 106.0 176.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (23.0840-23.1350 min, 5 scans) BE3.D
Counts

x102 121.1
0.9 93.1
0.8
0.7
0.6
0.5
0.4
105.1
0.3 81.1
150.1
0.2
0.1 161.1 182.1 204.1
252.9 354.9 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.1146 EIC Peaks
Counts

Counts

x103 Component x103 119.1

119.1 132.1
6 5
132.1 80.1
5 80.1 4 182.1
4 182.1 3 138.1
3 138.1
2
2
1 1

0 0
23.05 23.1 23.05 23.1
Acquisition Time (min) Acquisition Time (min)

Page 157 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1231 Homovanillic acid 17162.7 62.9 306-08-1 C9H10O4
Component RT: 23.1231
Counts

x102 108.0
0.9
0.8
0.7
0.6 137.0
0.5
0.4 182.0
0.3
0.2 161.0
0.1 80.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Homovanillic acid (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5 182.0
0.4
0.3
0.2
94.0 122.0
0.1 39.0 51.0 65.0 77.0 107.0
18.0 27.0 149.0 167.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (23.0840-23.1949 min, 11 scans) BE3.D
Counts

x102 121.1
0.9
0.8 93.1
0.7
0.6
0.5
0.4
81.1 107.0
0.3
0.2 150.1
0.1 177.0 204.1
252.9 281.1 326.9 354.9 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.1231 EIC Peaks
Counts

Counts

x104 Component x103 108.0

108.0 161.0
0.8
4
0.7 137.0 137.0
3.5
0.6 182.0 3 182.0
0.5 161.0 2.5 138.0
0.4 2
138.0
0.3 1.5
0.2 1
0.1 0.5
0 0
23.1 23.15 23.1 23.15
Acquisition Time (min) Acquisition Time (min)

Page 158 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1783 1-Methyl-3-phenyl-2,4,5- 28566.3 70.8 16935-46-9 C10H8N2O3
trioxoimidazolidine
Component RT: 23.1783
Counts

x102 119.0
0.9
0.8
0.7
0.6
0.5
0.4
91.0
0.3 161.0 204.0
0.2 134.0
0.1 195.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
1-Methyl-3-phenyl-2,4,5-trioxoimidazolidine (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7
0.6 204.0
0.5
0.4
0.3
91.0
0.2
0.1 41.0 51.0 64.0
77.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (23.1452-23.1962 min, 6 scans) BE3.D
Counts

x102 119.1
0.9
0.8 93.1
0.7
0.6
0.5 85.1
0.4 107.1
0.3 137.1 161.1
0.2 204.2
182.1
0.1 169.9
218.2 253.1 281.1 326.9 355.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 23.1783 EIC Peaks
Counts

Counts

x104 Component x104 119.0

119.0 1 91.0
1.4 0.9
91.0 161.0
1.2 0.8
204.0 0.7 134.0
1
161.0 0.6 204.0
0.8
0.5
0.6 134.0
0.4
0.4 0.3
0.2 0.2
0.1
0
23.1 23.15 23.2 23.1 23.15 23.2
Acquisition Time (min) Acquisition Time (min)

Page 159 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.2254 Phenol, o-(benzylthio)- 17837.7 59.9 24312-63-8 C13H12OS
Component RT: 23.2254
Counts

x102 91.1
0.9
0.8
0.7
0.6 150.1
0.5 216.2
0.4
0.3
161.2
0.2 183.1
0.1
80.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Phenol, o-(benzylthio)- (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
216.0
0.2
0.1 65.0
39.0 51.0 70.077.0 86.0 126.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (23.2044-23.2473 min, 5 scans) BE3.D
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
0.4 121.1
0.3 150.1
0.2 161.1 216.1
131.0
0.1 187.2
225.3 253.2 280.9 355.1 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.2254 EIC Peaks
Counts

Counts

x104 Component x103 91.1

1 91.1 150.1
150.1 5 216.2
0.8
216.2 161.2
4
0.6 161.2 183.1
3
0.4 183.1
2
0.2
1
0 0
23.25 23.225 23.25 23.275
Acquisition Time (min) Acquisition Time (min)

Page 160 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.3111 Formamide, N-phenyl- 393145.8 87.0 103-70-8 C7H7NO
Component RT: 23.3111
Counts

x102 93.0
121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Formamide, N-phenyl- (NIST20.L)
Counts

x102 121.0
93.0
0.9
0.8
0.7 66.0
0.6
0.5
0.4
39.0
0.3
0.2
0.1 28.0 50.0 54.0 63.0 77.0
43.0 58.0 71.0 104.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (23.2881-23.3595 min, 8 scans) BE3.D
Counts

x102 121.1
0.9
0.8
0.7 93.1
0.6
0.5 188.1
0.4
0.3 105.1
82.1 131.1
0.2 160.1
0.1 145.1 173.1 222.2
195.1 204.2 240.4 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 23.3111 EIC Peaks
Counts

Counts

x105 Component x104 93.0

93.0 121.0
1.2 4.5
121.0 4 94.0
1 3.5
94.0 122.0
0.8 3
122.0 92.0
2.5
0.6 92.0 2
0.4 1.5
0.2 1
0.5
0
23.3 23.35 23.3 23.35
Acquisition Time (min) Acquisition Time (min)

Page 161 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.3424 Cycloheptanone, 4-phenyl- 422445.6 77.0 67688-28-2 C13H16O
Component RT: 23.3424
Counts

x102 91.0
188.0
0.9
0.8
0.7 160.0
0.6
0.5
117.0
0.4 131.0
105.0
0.3 145.0
0.2
173.0
0.1 201.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Cycloheptanone, 4-phenyl- (NIST20.L)
Counts

x102 188.0
0.9
0.8 117.0
0.7 104.0
0.6 91.0 160.0
0.5
131.0
0.4 170.0
0.3
0.2 27.0 39.0 78.0 145.0
51.0 65.0
0.1 83.0 97.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.3086-23.4003 min, 9 scans) BE3.D
Counts

x102 91.1
0.9
0.8
0.7
121.1
0.6 82.1 188.1
0.5
109.1 179.2
0.4
0.3 137.1
160.1
0.2 204.2 222.2
0.1
240.4 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.3424 EIC Peaks
Counts

Counts

x105 Component x104 91.0

91.0 188.0
2
188.0 3 160.0
1.75
1.5 160.0 2.5 117.0
1.25 117.0 2 131.0
1 131.0 1.5
0.75
1
0.5
0.25 0.5
0 0
23.3 23.35 23.3 23.35
Acquisition Time (min) Acquisition Time (min)

Page 162 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.3712 4(1H)-Pyridinone, 2,3-dihydro-1- 183593.2 60.9 35488-00-7 C6H9NO
methyl-
Component RT: 23.3712
Counts

x102 82.0
0.9
0.8
0.7
0.6
0.5 111.0
0.4
0.3 119.0
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
4(1H)-Pyridinone, 2,3-dihydro-1-methyl- (NIST20.L)
Counts

x102 42.0
111.0
0.9
0.8
0.7
0.6 82.0
0.5 55.0
0.4
0.3
0.2 39.0 45.0 52.0 68.0
0.1 96.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (23.3289-23.4105 min, 9 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5
107.1
0.4
0.3 82.1 188.1
0.2 161.1
137.1
0.1 204.2 222.2
240.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.3712 EIC Peaks
Counts

Counts

x104 Component x104 82.0

82.0 119.0
7 3
111.0 111.0
6 2.5
119.0 83.0
5
83.0 2 204.0
4
204.0 1.5
3
2 1
1 0.5
0
23.35 23.4 23.34 23.36 23.38 23.4
Acquisition Time (min) Acquisition Time (min)

Page 163 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.3904 3,5-Dimethyl-1- 65242.3 78.4 1000307-91-0 C13H22OSi
dimethylisopropylsilyloxybenzene
Component RT: 23.3904
Counts

x102 179.2
0.9
0.8
0.7
0.6
0.5 222.2
0.4
0.3
0.2
0.1 194.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
3,5-Dimethyl-1-dimethylisopropylsilyloxybenzene (NIST20.L)
Counts

x102 179.0
0.9
0.8
0.7
0.6
0.5
0.4
222.0
0.3
0.2
0.1 105.0
28.0 36.0 59.0 75.0 91.0 119.0 149.0 163.0 191.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (23.3595-23.4105 min, 6 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5 107.1
0.4 121.1
0.3 82.1
179.2
0.2 137.1 161.1
0.1 204.2 222.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.3904 EIC Peaks
Counts

Counts

x104 Component x104 179.2

179.2 222.2
4
222.2 2 180.1
3.5
3 180.1 223.2
2.5 1.5
223.2 194.1
2 194.1 1
1.5
1 0.5
0.5
0 0
23.4 23.45 23.4 23.45
Acquisition Time (min) Acquisition Time (min)

Page 164 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4370 .alpha.-Santalol 42925850.3 99.0 115-71-9 C15H24O
Component RT: 23.4370
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5 107.0 121.0
0.4
0.3
0.2 187.0 202.0
0.1 81.0 133.0 147.0 159.0 173.0 220.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
.alpha.-Santalol (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5 121.0
107.0
0.4 79.0
0.3 41.0
0.2 55.0 67.0
0.1 29.0 133.0 187.0 202.0
147.0 161.0 173.0 220.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (23.4003-23.4921 min, 10 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5 107.1
0.4
0.3
0.2 202.2
133.1
0.1 80.1 161.2
220.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.4370 EIC Peaks
Counts

Counts

x107 Component x106 93.0

94.0 94.0
2 93.0 2.5 91.0
1.75
1.5 91.0 2 121.0
1.25 107.0 1.5 107.0
1 121.0
0.75 1
0.5
0.5
0.25
0
23.4 23.45 23.4 23.45
Acquisition Time (min) Acquisition Time (min)

Page 165 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4490 2-Ethyl-4-methyltetrahydro-1,3,4- 55091.2 70.9 1000255-78-2 C6H14N2S
thiadiazine
Component RT: 23.4490
Counts

x102 99.1
0.9
0.8 113.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
2-Ethyl-4-methyltetrahydro-1,3,4-thiadiazine (NIST20.L)
Counts

x102 99.0
0.9
0.8
0.7
0.6
0.5
0.4 44.0
0.3
113.0
0.2
0.1 56.0 85.0 146.0
61.0 71.0 103.0 117.0 131.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
+ Scan (23.4003-23.5023 min, 11 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5 107.1
0.4
0.3
0.2 202.2
133.1
0.1 80.1 161.2
220.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.4490 EIC Peaks
Counts

Counts

x104 Component x104 99.1

99.1 113.1
1.8 1
1.6 113.1 100.0
1.4 100.0 0.8
1.2
1 0.6
0.8
0.6 0.4
0.4 0.2
0.2
0
23.45 23.5 23.45 23.5
Acquisition Time (min) Acquisition Time (min)

Page 166 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.5211 Bergamotol, Z-.alpha.-trans- 6445964.2 98.2 88034-74-6 C15H24O
Component RT: 23.5211
Counts

x102 93.0
0.9
0.8 119.0
0.7
0.6
0.5
0.4 107.0 132.0
0.3
0.2 81.0 145.0
0.1 159.0 187.0
173.0 202.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Bergamotol, Z-.alpha.-trans- (NIST20.L)
Counts

x102 93.0
0.9
0.8
0.7 43.0 119.0
0.6
0.5
55.0 79.0
0.4 107.0 132.0
0.3
0.2 68.0
0.1 145.0
159.0 173.0 187.0 202.0 220.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (23.4921-23.5839 min, 10 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 119.1
0.5
0.4
0.3 105.1
132.1
0.2
81.1 145.1
0.1 187.2 216.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.5211 EIC Peaks
Counts

Counts

x106 Component x105 93.0

4 93.0 119.0
7
3.5 119.0 91.0
6
3 91.0 107.0
5
2.5 107.0 132.0
4
2
132.0 3
1.5
1 2
0.5 1
0
23.5 23.55 23.5 23.55
Acquisition Time (min) Acquisition Time (min)

Page 167 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.5407 5-[2-[p-Chlorobenzyl]-1-pyrrolidinyl]-2- 14798.4 59.3 1000251-02-0 C18H16ClN3O2
nitrobenzonitrile
Component RT: 23.5407
Counts

x102 216.0
0.9
0.8
0.7
0.6
0.5
0.4
201.0
0.3
170.0
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
5-[2-[p-Chlorobenzyl]-1-pyrrolidinyl]-2-nitrobenzonitrile (NIST20.L)
Counts

x102 216.0
0.9
0.8
0.7
0.6
0.5
0.4 170.0
0.3
0.2
0.1 101.0 125.0 142.0157.0
41.0 63.0 75.0 186.0 341.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
+ Scan (23.4847-23.5728 min, 8 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 119.1
0.5
0.4
0.3 105.1
132.1
0.2
0.1 81.1 145.1
187.2 216.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.5407 EIC Peaks
Counts

Counts

x103 Component x103 216.0

7 216.0 4 195.0
6 201.0 3.5 201.0
5 195.0 3 170.0
170.0 2.5
4
2
3 1.5
2 1
1 0.5
0 0
23.5 23.55 23.5 23.525 23.55
Acquisition Time (min) Acquisition Time (min)

Page 168 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.6153 Santalol, E-cis,epi-.beta.- 3859486.0 98.7 14490-17-6 C15H24O
Component RT: 23.6153
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
122.0
0.3
0.2 107.0
0.1 81.0 134.0
152.0 161.0 173.0 187.0 202.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Santalol, E-cis,epi-.beta.- (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4 41.0
79.0
0.3 122.0
0.2 55.0 67.0
107.0
0.1 134.0
152.0 161.0 173.0 187.0 202.0 220.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (23.5839-23.6757 min, 10 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 122.1
0.2 105.1
0.1 81.1 133.1 161.2 187.1 220.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.6153 EIC Peaks
Counts

Counts

x106 Component x105 94.0

94.0 93.0
2.25 6
2 93.0 122.0
1.75 5
122.0 91.0
1.5 4
91.0 107.0
1.25
1 107.0 3
0.75 2
0.5
0.25 1
0
23.6 23.65 23.6 23.625 23.65
Acquisition Time (min) Acquisition Time (min)

Page 169 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7057 .beta.-Santalol 20581720.8 99.1 77-42-9 C15H24O
Component RT: 23.7057
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 122.1
0.3
0.2
0.1 81.1 107.1 189.2
133.1 147.1 161.2 173.2 202.2
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
.beta.-Santalol (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
122.0
0.4
0.3 79.0
0.2
43.0 67.0
0.1 55.0 107.0 189.0 202.0
29.0 133.0 147.0 161.0 173.0 220.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (23.6757-23.7778 min, 11 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 122.1
0.3
0.2 105.1 189.2
0.1 81.1 132.1 147.1 161.2 174.2 202.2 218.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 23.7057 EIC Peaks
Counts

Counts

x107 Component x106 94.1

94.1 4 122.1
1.2
122.1 3.5 93.1
1 3
93.1 91.1
0.8 2.5
91.1 95.1
0.6 2
95.1
1.5
0.4
1
0.2 0.5
0
23.7 23.75 23.7 23.75
Acquisition Time (min) Acquisition Time (min)

Page 170 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7253 Ethanone, 1-(5-methyl-1-phenyl-1H- 56290.4 54.1 6123-63-3 C12H12N2O
pyrazol-4-yl)-
Component RT: 23.7253
Counts

x102 218.2
200.2
0.9
0.8
0.7
158.1 185.1
0.6
0.5
0.4
0.3
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)- (NIST20.L)
Counts

x102 185.0
0.9
0.8
0.7
0.6
0.5 200.0
0.4
0.3
0.2 77.0
0.1
15.0 27.0 43.0 51.0 65.0 89.0 103.0 118.0 130.0 142.0 157.0 171.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (23.6916-23.7778 min, 9 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 122.1
0.3
0.2 105.1 189.2
0.1 81.1 132.1 147.1 161.2 174.2 202.2 218.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 23.7253 EIC Peaks
Counts

Counts

x104 Component x103 200.2

2.5 218.2 158.1

7
200.2 218.2
2 6
158.1 5 185.1
1.5 185.1 4 156.1
156.1 3
1
2
0.5
1
0 0
23.7 23.75 23.8 23.7 23.75 23.8
Acquisition Time (min) Acquisition Time (min)

Page 171 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7767 (-)-R-Phenethanamine, 1-methyl-N- 36307.6 64.5 1000127-90-4 C17H21NO2
vanillyl-
Component RT: 23.7767
Counts

x102 137.1
0.9
0.8
0.7
0.6
180.1
0.5
0.4
0.3
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
(-)-R-Phenethanamine, 1-methyl-N-vanillyl- (NIST20.L)
Counts

x102 137.0
0.9
0.8
180.0
0.7 44.0
0.6
0.5
0.4
0.3
0.2 91.0
0.1 51.0 65.0 79.0 122.0
107.0 152.0 164.0 199.0 232.0 270.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (23.7472-23.8354 min, 9 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 121.1
0.3
0.2 105.1
0.1 81.1 134.1 150.1 161.1 173.1 189.2
202.2 218.2 262.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.7767 EIC Peaks
Counts

Counts

x104 Component x104 137.1

1.6 137.1 180.1

1
1.4 180.1 178.2
1.2 178.2 0.8
1
0.6
0.8
0.6 0.4
0.4
0.2 0.2
0
23.75 23.8 23.75 23.8
Acquisition Time (min) Acquisition Time (min)

Page 172 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.8293 1,2-Benzenediol, O-(4-butylbenzoyl)-O'- 62183.8 70.5 1010329-73-6 C22H26O5
(isobutoxycarbonyl)-
Component RT: 23.8293
Counts

x102 161.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 84.0 111.0
0.1 220.0
153.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
1,2-Benzenediol, O-(4-butylbenzoyl)-O'-(isobutoxycarbonyl)- (NIST20.L)
Counts

x102 161.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 91.0
29.0 41.0 57.0 77.0 103.0 118.0 131.0 210.0 253.0 270.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (23.7982-23.8696 min, 8 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 122.1
0.1 81.1 107.1 134.1 147.1 161.1 174.2 189.2 202.2 220.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.8293 EIC Peaks
Counts

Counts

x104 Component x104 161.0

161.0 84.0
2.5 1.6
162.0 1.4 162.0
2 111.0 1.2 111.0
1.5 84.0 1 220.0
220.0 0.8
1 0.6
0.5 0.4
0.2
0
23.82 23.84 23.86 23.82 23.84 23.86
Acquisition Time (min) Acquisition Time (min)

Page 173 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.8385 Santalol, trans-.beta.- 1446259.5 96.5 98718-53-7 C15H24O
Component RT: 23.8385
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
122.1
0.3
0.2
0.1 81.1 105.1 161.2 189.2
133.1 147.1 173.2 202.2 220.2
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Santalol, trans-.beta.- (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 41.0 79.0
122.0
0.2
55.0 67.0
0.1 107.0 189.0
133.0 147.0 161.0 173.0 202.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (23.8084-23.8696 min, 7 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 122.1
0.1 81.1 107.1 134.1 147.1 161.1 174.2 189.2 202.2 220.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.8385 EIC Peaks
Counts

Counts

x106 Component x105 94.1

1 94.1 122.1
3.5
122.1 93.1
0.8 3
93.1 91.1
2.5
0.6 91.1 95.1
2
0.4 95.1
1.5
1
0.2
0.5
0
23.85 23.82 23.84 23.86 23.88
Acquisition Time (min) Acquisition Time (min)

Page 174 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.8385 .beta.-Santalol 1439402.7 96.2 77-42-9 C15H24O
Component RT: 23.8385
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
122.0
0.3
0.2
0.1 81.0 105.0 161.0 173.0 189.0
133.0 147.0 202.0 220.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
.beta.-Santalol (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
122.0
0.4
0.3 79.0
0.2 43.0
0.1 55.0 67.0 107.0 189.0
133.0 147.0 161.0 173.0 202.0 220.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (23.8084-23.8696 min, 7 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 122.1
0.1 81.1 107.1 134.1 147.1 161.1 174.2 189.2 202.2 220.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.8385 EIC Peaks
Counts

Counts

x106 Component x105 94.0

1 94.0 122.0
3.5
122.0 93.0
0.8 3
93.0 91.0
2.5
0.6 91.0 95.0
2
0.4 95.0
1.5
1
0.2
0.5
0
23.85 23.82 23.84 23.86 23.88
Acquisition Time (min) Acquisition Time (min)

Page 175 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.9007 N-(4-Methylphenyl)-2-diazo-2-cyano- 251188.2 64.9 122098-07-1 C10H8N4O
acetamide
Component RT: 23.9007
Counts

x102 117.0
0.9
0.8 200.0
0.7
129.0 172.0
0.6
0.5
0.4 143.0
0.3 157.0
104.0 149.0 190.0
0.2 163.0
177.0 185.0
0.1
0
95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210
Mass-to-Charge (m/z)
N-(4-Methylphenyl)-2-diazo-2-cyano-acetamide (NIST20.L)
Counts

x102 200.0
0.9
0.8 117.0
0.7
0.6 157.0
0.5
0.4 143.0
0.3
0.2 171.0
0.1 106.0
129.0
0
95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210
Mass-to-Charge (m/z)
+ Scan (23.8696-23.9614 min, 10 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5
0.4
105.1
0.3 134.1
0.2 159.1
81.1
0.1 145.1 174.1 187.2 205.2
218.2 236.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.9007 EIC Peaks
Counts

Counts

x105 Component x104 117.0

1.2 117.0 200.0
2
1 200.0 129.0
1.75
129.0 1.5 172.0
0.8
172.0 1.25 171.0
0.6
171.0 1
0.4 0.75
0.5
0.2
0.25
0
23.9 23.95 24 23.9 23.95 24
Acquisition Time (min) Acquisition Time (min)

Page 176 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.9405 Lanceol, cis 2760069.3 90.5 10067-28-4 C15H24O
Component RT: 23.9405
Counts

x102 93.1
0.9
0.8
0.7 119.1
0.6 134.1 159.1
0.5 107.1
0.4
81.1
0.3
0.2 187.2
145.1 202.2
0.1 174.2
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Lanceol, cis (NIST20.L)
Counts

x102 93.0
0.9
0.8 79.0
0.7 119.0
43.0 67.0
0.6 134.0
0.5 107.0
159.0
0.4 55.0
0.3
0.2 187.0
29.0 145.0 202.0
0.1 173.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (23.9206-24.0124 min, 10 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5 121.1
0.4
0.3 134.1
0.2 107.1 159.1
81.1
0.1 145.1 174.1 187.2 205.2
218.2 236.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.9405 EIC Peaks
Counts

Counts

x106 Component x105 93.1

1.4 93.1 1.8 91.1
1.2 119.1 1.6 119.1
1.4
1 91.1 94.1
1.2
0.8 94.1 1 134.1
0.6 134.1 0.8
0.4 0.6
0.4
0.2
0.2
0
23.9 24 23.9 23.95 24
Acquisition Time (min) Acquisition Time (min)

Page 177 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.9621 6-[4-Fluorophenyl]-N-methyl-1,2,4,5- 699480.8 80.3 72115-89-0 C9H8FN5
tetrazin-3-amine
Component RT: 23.9621
Counts

x102 121.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
205.2
0.1
88.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
6-[4-Fluorophenyl]-N-methyl-1,2,4,5-tetrazin-3-amine (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 55.0
94.0 205.0
0.2
0.1 75.0
41.0 50.0 63.0 86.0 100.0 135.0 154.0 176.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (23.9206-24.0940 min, 18 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5 121.1
0.4
0.3
107.1 134.1
0.2 159.1
81.1
0.1 205.2
145.1 174.1 187.2 218.2 236.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.9621 EIC Peaks
Counts

Counts

x105 Component x105 121.1

121.1 122.1
3 205.2 2.5 205.2
2.5 122.1 2 206.2
2 206.2 88.0
1.5
1.5 88.0
1
1
0.5 0.5

0 0
23.95 24 24.05 23.95 24 24.05
Acquisition Time (min) Acquisition Time (min)

Page 178 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.0750 2-Benzyl-5,5- 26895.2 51.8 1000482-34-4 C14H20N2O2S
dimethylhexahydropyrrolo[1,2-
b][1,2,5]thiadiazole 1,1-dioxide
Component RT: 24.0750
Counts

x102 91.1
0.9
0.8
0.7
0.6
98.1
0.5
0.4
0.3
0.2 109.1 161.2
137.1 180.1
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
2-Benzyl-5,5-dimethylhexahydropyrrolo[1,2-b][1,2,5]thiadiazole 1,1-dioxide (NIST20.L)
Counts

x102 91.0
0.9 98.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
41.0 82.0
0.1 55.0 65.0 77.0 118.0 132.0 145.0 159.0 174.0 188.0
15.0 28.0 216.0 265.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
+ Scan (24.0532-24.0940 min, 5 scans) BE3.D
Counts

x102 124.1
0.9
0.8
0.7
0.6
0.5 93.1
0.4
0.3
0.2 105.1 149.1 166.1
81.0
0.1 135.1
187.1 205.1 218.2 236.1246.2 281.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.0750 EIC Peaks
Counts

Counts

x104 Component x104 91.1

91.1 109.1
1.4 98.1 1.4 98.1
1.2 1.2
109.1 161.2
1 1
161.2 180.1
0.8 0.8
180.1
0.6 0.6
0.4 0.4
0.2 0.2
0 0
24.05 24.1 24.15 24.05 24.1
Acquisition Time (min) Acquisition Time (min)

Page 179 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.0795 2-Cyclohexen-1-one, 4-hydroxy-3,5,6- 258219.0 86.2 77846-84-5 C13H18O3
trimethyl-4-(3-oxo-1-butenyl)-
Component RT: 24.0795
Counts

x102 124.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 166.0
0.1 95.0
109.0 137.0 149.0 161.0 180.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)- (NIST20.L)
Counts

x102 124.0
0.9
0.8
0.7
0.6
0.5
43.0
0.4
0.3
0.2 166.0
0.1 55.0 69.0 95.0
27.0 77.0 109.0 137.0 149.0 180.0 204.0 222.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (24.0226-24.1552 min, 14 scans) BE3.D
Counts

x102 93.1
0.9 124.1
0.8
0.7
0.6
0.5
0.4 105.1
0.3
0.2 80.1 149.1 166.1
0.1 135.1 159.1 173.1 187.2 205.1
218.2 232.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.0795 EIC Peaks
Counts

Counts

x105 Component x104 124.0

1.4 124.0 7 166.0

1.2 166.0 6 95.0
1 95.0 5 125.0
0.8 123.0 4 123.0
0.6 125.0 3
0.4 2
0.2 1
0
24.05 24.1 24.05 24.1
Acquisition Time (min) Acquisition Time (min)

Page 180 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.1258 Ethanone, 1-(4-hydroxyphenyl)-2- 119835.0 90.3 2491-32-9 C14H12O2
phenyl-
Component RT: 24.1258
Counts

x102 121.0
0.9
0.8 93.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
65.0
0.2 93.0
0.1
41.0 51.0 75.0 152.0 165.0 212.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (24.0940-24.1654 min, 8 scans) BE3.D
Counts

x102 121.1
93.1
0.9
0.8
0.7
0.6
0.5
0.4
105.1
0.3
0.2 80.1
0.1 135.1 147.0 166.1 187.1 205.1
218.2 232.2 250.3 267.1 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.1258 EIC Peaks
Counts

Counts

x104 Component x104 121.0

6 121.0 93.0
93.0 3.5 91.0
5
91.0 3 122.0
4
122.0 2.5
3 2
2 1.5
1 1

0 0.5
24.1 24.12 24.14 24.1 24.12 24.14
Acquisition Time (min) Acquisition Time (min)

Page 181 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.1881 Benzenemethanol, 4-methyl-.alpha.-(1- 199165.3 86.0 83173-76-6 C12H16O
methyl-2-propenyl)-, (R*,R*)-
Component RT: 24.1881
Counts

x102 121.0
0.9
0.8 93.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1 190.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Benzenemethanol, 4-methyl-.alpha.-(1-methyl-2-propenyl)-, (R*,R*)- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5 93.0
0.4
0.3
0.2 77.0
0.1 39.0 65.0
27.0 51.0 74.0 83.0 105.0 115.0 128.0 143.0 159.0 176.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (24.1654-24.3080 min, 14 scans) BE3.D
Counts

x102 121.1
93.1
0.9
0.8
0.7
0.6
0.5
80.1
0.4
0.3
0.2 105.1
85.1
0.1 133.1 147.1
159.1 175.1 190.1 213.1 232.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.1881 EIC Peaks
Counts

Counts

x105 Component x104 121.0

0.9 121.0 4.5 93.0
0.8 93.0 4 91.0
0.7 3.5
91.0 94.0
0.6 3
0.5 94.0 122.0
2.5
0.4 122.0 2
0.3 1.5
0.2 1
0.1 0.5
0
24.2 24.25 24.2 24.25
Acquisition Time (min) Acquisition Time (min)

Page 182 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2634 2-Propenoic acid, 3-(3-thienyl)-, methyl 27661.0 84.1 135835-43-7 C8H8O2S
ester
Component RT: 24.2634
Counts

x102 109.1
0.9 137.1
0.8 168.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
2-Propenoic acid, 3-(3-thienyl)-, methyl ester (NIST20.L)
Counts

x102 137.0
0.9 168.0
0.8
0.7
0.6
0.5 109.0
0.4
0.3
0.2 65.0
0.1 39.0 45.0
28.0 51.0 58.0 74.0 82.0 97.0 123.0 150.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (24.2452-24.2879 min, 5 scans) BE3.D
Counts

x102 93.1
0.9
0.8 121.1
0.7
0.6
0.5 81.1
0.4 85.1 103.0
0.3
0.2 133.1 151.0
0.1 168.1 213.1 232.2
187.1 260.1 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.2634 EIC Peaks
Counts

Counts

x104 Component x103 109.1

109.1 137.1
1 5
137.1 168.1
0.8 168.1 4

0.6 3

0.4 2
0.2 1
0 0
24.2 24.25 24.2 24.25
Acquisition Time (min) Acquisition Time (min)

Page 183 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2880 Furane-2-carboxamide, N-(3-cyano-4- 21525.3 68.2 1000274-07-7 C11H8N2O2S
methyl-2-thienyl)-
Component RT: 24.2880
Counts

x102 95.1
0.9
0.8
0.7
0.6 111.1
0.5
0.4
0.3 232.2
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
Furane-2-carboxamide, N-(3-cyano-4-methyl-2-thienyl)- (NIST20.L)
Counts

x102 95.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 232.0
0.2 39.0
0.1 45.0
33.0 59.0 67.0 76.0 109.0 121.0 137.0 149.0 163.0 175.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (24.2686-24.3366 min, 6 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5 80.1
0.4 85.1 105.1
0.3 133.0
0.2
0.1 147.1 159.1 173.0 187.2 202.2 216.1 232.2 250.1 268.9 280.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.2880 EIC Peaks
Counts

Counts

x103 Component x103 95.1

6 95.1 111.1
111.1 5 232.2
5
232.2 4
4
3 3

2 2

1 1

0 0
24.2 24.25 24.3 24.2 24.25 24.3
Acquisition Time (min) Acquisition Time (min)

Page 184 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.3395 Di(2-picolyl)amine 63965.6 55.7 1539-42-0 C12H13N3
Component RT: 24.3395
Counts

x102 93.1
0.9
0.8
0.7
107.1
0.6
0.5
0.4
0.3
100.0 167.0
0.2 205.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Di(2-picolyl)amine (NIST20.L)
Counts

x102 93.0
0.9
0.8
0.7
0.6
0.5 107.0
0.4
0.3
0.2 65.0
0.1 39.0 51.0 78.0 121.0
18.0 28.0 141.0 153.0 169.0 181.0 198.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (24.3190-24.3695 min, 5 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5
0.4 103.0 121.1
0.3 85.1
0.2 133.1
0.1 81.0 147.1
161.1 173.1 187.0 205.2 219.1 234.1 247.1 280.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.3395 EIC Peaks
Counts

Counts

x104 Component x104 93.1

93.1 2 94.1
3
107.1 1.75 107.1
2.5
94.1 1.5 100.0
2 1.25
100.0 167.0
1.5 1
167.0
1 0.75
0.5
0.5 0.25
0
24.35 24.4 24.45 24.35 24.4
Acquisition Time (min) Acquisition Time (min)

Page 185 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.3721 4-Amino-2-methyl-2H-pyrazole-3- 28138.9 65.1 1010297-25-5 C5H7N3O2
carboxylic acid
Component RT: 24.3721
Counts

x102 141.1
0.9
0.8
0.7
0.6
0.5 123.1
0.4
132.1
0.3
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
4-Amino-2-methyl-2H-pyrazole-3-carboxylic acid (NIST20.L)
Counts

x102 141.0
0.9
123.0
0.8
0.7
0.6 42.0
0.5 68.0
0.4
0.3
53.0
0.2
0.1 87.0 97.0
33.0 61.0 80.0 111.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
+ Scan (24.3185-24.4271 min, 11 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 103.0
0.5
0.4 121.1
0.3
0.2 85.1 133.1
0.1 141.1 159.1 173.1 189.1 205.2 219.1 234.1 280.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.3721 EIC Peaks
Counts

Counts

x104 Component x103 141.1

141.1 6 123.1
1
123.1 132.1
5
0.8 132.1 158.1
4
0.6 158.1
3
0.4
2
0.2
1
0
24.35 24.4 24.35 24.4
Acquisition Time (min) Acquisition Time (min)

Page 186 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.4275 Tricyclo[3.1.0.0(2,4)]hexane, 3,3,6,6- 214380.4 65.9 58987-01-2 C10H16
tetramethyl-,
(1.alpha.,2.beta.,4.beta.,5.alpha.)-
Component RT: 24.4275
Counts

x102 93.0
0.9
0.8 105.0
0.7 121.0
0.6 83.0
0.5 101.0
0.4
0.3 145.0
0.2 132.0
138.0
0.1 150.0
80.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Tricyclo[3.1.0.0(2,4)]hexane, 3,3,6,6-tetramethyl-, (1.alpha.,2.beta.,4.beta.,5.alpha.)- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5 79.0 105.0
91.0
0.4
0.3 41.0
27.0
0.2
53.0 67.0
0.1 136.0
34.0 58.0 127.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (24.4001-24.4919 min, 10 scans) BE3.D
Counts

x102 93.1 103.0

0.9
0.8
0.7
121.1
0.6
0.5 83.1
0.4
0.3 149.1
133.1
0.2
0.1 159.0
173.1 189.1 207.1 218.2 232.1 243.1 267.1 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.4275 EIC Peaks
Counts

Counts

x104 Component x104 93.0

93.0 2 121.0
6
91.0 1.8 91.0
5 1.6
105.0 105.0
4 1.4
121.0 1.2 83.0
3
83.0 1
2 0.8
0.6
1
0.4
0
24.4 24.5 24.4 24.5
Acquisition Time (min) Acquisition Time (min)

Page 187 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.4295 Myrtene acid bromide 321461.9 70.2 1000159-35-0 C10H13BrO
Component RT: 24.4295
Counts

x102 93.1
0.9 149.1
105.1
0.8
0.7
0.6 121.1
0.5 83.1
0.4
0.3
0.2 159.1
0.1 138.1 220.2
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
Myrtene acid bromide (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5 105.0
79.0
0.4 41.0 91.0
0.3
0.2 27.0 51.0
69.0 121.0
0.1 131.0 157.0 185.0 228.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (24.4115-24.5429 min, 13 scans) BE3.D
Counts

x102 93.1
103.1
0.9
0.8
0.7
0.6 121.1
0.5 83.1
0.4 133.0
0.3 149.1
0.2
0.1 161.1 173.0 189.1 207.1 218.2 232.2 243.1 267.1 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.4295 EIC Peaks
Counts

Counts

x105 Component x104 93.1

93.1 2 121.1
0.8
0.7 91.1 1.75 91.1
0.6 149.1 1.5 149.1
0.5 105.1 1.25 105.1
0.4 1
121.1
0.3 0.75
0.2 0.5
0.1 0.25
0
24.4 24.5 24.4 24.5
Acquisition Time (min) Acquisition Time (min)

Page 188 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.4371 3-Methylbenzothiophene 11969.0 66.9 1455-18-1 C9H8S
Component RT: 24.4371
Counts

x102 148.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
80.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
3-Methylbenzothiophene (NIST20.L)
Counts

x102 147.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 39.0 45.0 51.0 63.0 69.0 74.0 103.0 115.0 121.0
82.0 89.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (24.4211-24.4644 min, 4 scans) BE3.D
Counts

x102 103.1
93.1
0.9
0.8
0.7
121.1
0.6
0.5 83.1 149.1
0.4
0.3
133.1
0.2
0.1 161.1
173.1 187.2 207.1 220.2 232.0 243.2 267.1 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.4371 EIC Peaks
Counts

Counts

x103 Component x103 147.0

148.0 2.5 148.0
5
147.0 80.0
2
4 220.0 150.0
150.0 1.5 220.0
3
80.0 1
2

1 0.5

0 0
24.4 24.45 24.4 24.45
Acquisition Time (min) Acquisition Time (min)

Page 189 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.6128 Bicyclo[2.2.1]heptan-2-one, 7,7- 276032.8 77.8 514-15-8 C9H14O
dimethyl-
Component RT: 24.6128
Counts

x102 81.1
0.9
0.8
0.7
110.1 138.1
0.6
0.5
0.4
0.3 107.1
95.1
0.2
84.1
0.1 89.1 118.1 134.1 152.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
Bicyclo[2.2.1]heptan-2-one, 7,7-dimethyl- (NIST20.L)
Counts

x102 69.0
0.9
0.8
0.7
0.6
0.5
81.0 138.0
0.4
41.0
0.3 95.0
0.2 55.0
27.0 110.0
0.1 123.0
91.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
+ Scan (24.5531-24.6857 min, 14 scans) BE3.D
Counts

x102 103.1
0.9
0.8
0.7
0.6 91.1
0.5 123.1
0.4
0.3 85.1 133.1
0.2
0.1 147.1 159.1 173.2 188.2 201.2
216.2
234.1 250.1 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310
Mass-to-Charge (m/z)
Component RT: 24.6128 EIC Peaks
Counts

Counts

x105 Component x104 81.1

81.1 95.1
2.25
1 110.1 2 110.1
138.1 1.75 138.1
0.8
107.1 1.5 107.1
0.6 1.25
95.1 1
0.4
0.75
0.2 0.5
0.25
0
24.6 24.65 24.7 24.6 24.65 24.7
Acquisition Time (min) Acquisition Time (min)

Page 190 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.6256 Aureonitol, acetate 1100831.7 69.5 1000505-88-6 C15H20O3
Component RT: 24.6256
Counts

x102 103.0
123.0
0.9
0.8
0.7
0.6 91.0
0.5 133.0
81.0
0.4
0.3 173.0
0.2 117.0
147.0 166.0 188.0 201.0 216.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260
Mass-to-Charge (m/z)
Aureonitol, acetate (NIST20.L)
Counts

x102 43.0 79.0

0.9
0.8
0.7
67.0 95.0
0.6
55.0
0.5
0.4 131.0 145.0 160.0
0.3 105.0
117.0 188.0
0.2
0.1 27.0 173.0
15.0 206.0 248.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260
Mass-to-Charge (m/z)
+ Scan (24.6041-24.7033 min, 10 scans) BE3.D
Counts

x102 103.1
0.9
0.8
0.7 91.1
0.6 123.1
0.5
0.4
85.1 133.1
0.3
0.2
0.1 147.1 159.1 173.2 188.2 201.2
216.2
234.1244.2 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310
Mass-to-Charge (m/z)
Component RT: 24.6256 EIC Peaks
Counts

Counts

x105 Component x104 123.0

103.0 4.5 91.0
4
123.0 4 103.0
3.5
3.5
3 91.0 81.0
3
2.5 133.0 2.5 133.0
2
81.0 2
1.5 1.5
1 1
0.5 0.5
0
24.4 24.6 24.4 24.5 24.6
Acquisition Time (min) Acquisition Time (min)

Page 191 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.6669 Bicyclo[3.1.0]hex-3-en-2-one, 5-(1- 205418.1 79.4 36262-12-1 C9H12O
methylethyl)-
Component RT: 24.6669
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5
0.4
0.3
0.2 108.1
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Bicyclo[3.1.0]hex-3-en-2-one, 5-(1-methylethyl)- (NIST20.L)
Counts

x102 93.0
0.9
0.8 121.0
0.7 77.0
0.6
0.5
0.4
0.3 39.0
0.2 65.0 108.0
43.0 51.0 136.0
0.1 27.0
74.0 86.0 98.0 117.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (24.6449-24.7164 min, 8 scans) BE3.D
Counts

x102 91.1
103.1
0.9
0.8 121.1
0.7
0.6
0.5
0.4 85.1
0.3 133.1
0.2 81.1
99.0 145.1 159.1
0.1 173.1 188.1 201.1 234.1
216.2 250.1 270.3 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310
Mass-to-Charge (m/z)
Component RT: 24.6669 EIC Peaks
Counts

Counts

x105 Component x104 93.1

93.1 91.1
3.5
91.1 121.1
0.8 3
121.1 94.1
0.6 2.5
94.1 119.1
2
0.4 119.1
1.5
0.2 1
0 0.5
24.6 24.7 24.55 24.6 24.65 24.7
Acquisition Time (min) Acquisition Time (min)

Page 192 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.7367 Dodecane, 1-iodo- 100417.8 82.6 4292-19-7 C12H25I
Component RT: 24.7367
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
99.1
0.4 91.1 113.1
0.3 127.1
0.2 141.1 155.1
0.1 169.1
183.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dodecane, 1-iodo- (NIST20.L)
Counts

x102 57.0
0.9
0.8
71.0
0.7
0.6
0.5 43.0 85.0
0.4
0.3
0.2 99.0
29.0 113.0 155.0
0.1 127.0 169.0
79.0 141.0 183.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (24.7062-24.8059 min, 10 scans) BE3.D
Counts

x102 85.193.1
0.9
0.8
0.7 121.1
0.6
0.5
0.4 105.1
0.3 81.0 133.1 205.1
99.1 145.1 217.2
0.2 161.1 175.2 189.2 232.2
0.1 261.2 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310
Mass-to-Charge (m/z)
Component RT: 24.7367 EIC Peaks
Counts

Counts

x104 Component x104 85.1

85.1 91.1
4
99.1 1.6 99.1
3.5
1.4
3 113.1 113.1
1.2
2.5 91.1 1 127.1
2 0.8
127.1
1.5 0.6
1 0.4
0.5 0.2
0
24.75 24.8 24.75 24.8
Acquisition Time (min) Acquisition Time (min)

Page 193 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.7901 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca- 72558.2 58.7 82304-66-3 C17H24O3
6,9-diene-2,8-dione
Component RT: 24.7901
Counts

x102 205.0
0.9
0.8
0.7 217.0
0.6
0.5 175.0
0.4 189.0 232.0
0.3 123.0
0.2 163.0 261.0
0.1
80.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione (NIST20.L)
Counts

x102 205.0
0.9
0.8
0.7 217.0
0.6 57.0
0.5 175.0 189.0
0.4
232.0
0.3 41.0 91.0 107.0
77.0 135.0 161.0 261.0
0.2
0.1 276.0
18.0 29.0 243.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.7674-24.8388 min, 8 scans) BE3.D
Counts

x102 93.1
0.9
0.8 105.1 121.1
0.7
85.1
0.6 205.1
0.5
0.4 217.2
81.0 129.0 149.1 175.2 189.2
0.3 99.1
0.2 232.2
0.1 261.2
276.3
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310
Mass-to-Charge (m/z)
Component RT: 24.7901 EIC Peaks
Counts

Counts

x104 Component x104 205.0

205.0 0.9 217.0
217.0 0.8 175.0
4
175.0 0.7 177.0
3 0.6
177.0 0.5 220.0
2 220.0 0.4
0.3
1 0.2
0.1
0 0
24.78 24.8 24.82 24.84 24.78 24.8 24.82 24.84
Acquisition Time (min) Acquisition Time (min)

Page 194 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.8914 1.6-Farnesadiene-3.10.11-triol, acetate 1613915.3 76.6 1000512-91-5 C17H30O4
Component RT: 24.8914
Counts

x102 109.0
0.9
0.8
0.7 93.0
0.6
81.0
0.5 122.0
137.0
0.4
0.3 153.0 256.0
196.0 213.0
0.2 171.0 185.0
0.1 220.0
239.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
1.6-Farnesadiene-3.10.11-triol, acetate (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5 71.0
59.0 80.0 93.0
0.4
109.0
0.3
119.0 134.0
0.2 152.0
0.1 31.0 187.0 205.0 220.0 238.0 253.0
15.0 280.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.8676-24.9408 min, 8 scans) BE3.D
Counts

x102 109.1
0.9
93.1 121.1
0.8
0.7
0.6 129.1 256.3
81.1
0.5
137.1 153.1
0.4
0.3 213.2
196.1
0.2 145.1 168.1 185.1
0.1 205.2 220.2
239.2 263.2 277.2 292.3
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320
Mass-to-Charge (m/z)
Component RT: 24.8914 EIC Peaks
Counts

Counts

x105 Component x104 109.0

8 109.0 93.0
6
7 93.0 94.0
5
6 94.0 95.0
5 4
95.0 81.0
4 3
81.0
3
2
2
1 1
0
24.9 24.95 25 24.9 24.95 25
Acquisition Time (min) Acquisition Time (min)

Page 195 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.8952 1-Methyl-1-trimethylsilyl-2,3-benzo-1- 59336.2 55.6 1000423-72-8 C12H20Si2
sila-2-cyclopentene
Component RT: 24.8952
Counts

x102 147.0
220.0
0.9 120.0
0.8
0.7
0.6 103.0 131.0
159.0
0.5
0.4
0.3
180.0
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
1-Methyl-1-trimethylsilyl-2,3-benzo-1-sila-2-cyclopentene (NIST20.L)
Counts

x102 147.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 220.0
73.0
0.2
0.1 43.0 59.0 105.0 119.0 131.0 160.0 177.0 205.0
93.0 191.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (24.8696-24.9502 min, 7 scans) BE3.D
Counts

x102 109.1
0.9
93.1
0.8
0.7 121.1
0.6 129.1 256.3
81.1
0.5
137.1 153.1
0.4
0.3 213.2
196.1
0.2 145.1 168.1 185.1
0.1 205.2 220.2
239.2 263.2 277.2 292.3
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320
Mass-to-Charge (m/z)
Component RT: 24.8952 EIC Peaks
Counts

Counts

x104 Component x103 147.0

147.0 145.0
5
2.5
220.0 120.0
2 4
120.0 131.0
1.5 145.0 3 220.0
131.0
1 2

0.5 1

0 0
24.9 24.9
Acquisition Time (min) Acquisition Time (min)

Page 196 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9557 Octa-3,5-diene-2,7-dione, 4,5- 44187.0 82.7 1000266-61-0 C8H10O4
dihydroxy-
Component RT: 24.9557
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 113.0
127.0
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
Octa-3,5-diene-2,7-dione, 4,5-dihydroxy- (NIST20.L)
Counts

x102 85.0
0.9
0.8 43.0
0.7
0.6
0.5
0.4
0.3
0.2 127.0
0.1 55.0 69.0
113.0 142.0 170.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (24.9306-25.0189 min, 9 scans) BE3.D
Counts

x102 149.1
0.9
0.8
0.7 95.1
0.6
0.5
0.4
85.1 121.1
0.3
132.1 161.1
0.2
0.1 179.1
205.1 223.2 256.2 281.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 24.9557 EIC Peaks
Counts

Counts

x104 Component x104 85.0

85.0 127.0
1 0.9
113.0 113.0
0.8 0.8
127.0 0.7
0.6 0.6
0.5
0.4 0.4
0.2 0.3
0.2
0 0.1
25 25.1 25 25.1
Acquisition Time (min) Acquisition Time (min)

Page 197 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9811 Phthalic acid, octyl tridec-2-yn-1-yl 387848.3 66.2 1000315-44-1 C29H44O4
ester
Component RT: 24.9811
Counts

x102 149.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
109.1
0.2 95.1 135.1
0.1 81.1 223.2
163.2
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
Phthalic acid, octyl tridec-2-yn-1-yl ester (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 43.0 57.0 71.0
29.0 81.0 95.0 132.0 167.0 261.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
+ Scan (24.9516-25.0326 min, 8 scans) BE3.D
Counts

x102 149.1
0.9
0.8
0.7
0.6 109.1
0.5
0.4
0.3 121.1
85.1 161.1
0.2
0.1 179.1 205.1 223.2
256.3 281.0 326.9 355.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 24.9811 EIC Peaks
Counts

Counts

x105 Component x104 149.1

149.1 5 95.1
1.8
1.6 109.1 109.1
1.4 4
95.1 135.1
1.2
135.1 3 150.1
1
0.8 150.1
2
0.6
0.4 1
0.2
0
24.96 24.98 25 25.02 24.96 24.98 25 25.02
Acquisition Time (min) Acquisition Time (min)

Page 198 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.0027 5-Isobenzofurancarboxylic acid, 1,3- 43492.9 61.0 54699-44-4 C18H24O4
dihydro-3-oxo-, nonyl ester
Component RT: 25.0027
Counts

x102 161.2
0.9
0.8 179.2
0.7
0.6
0.5
0.4
170.1
0.3
152.1
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
5-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo-, nonyl ester (NIST20.L)
Counts

x102 179.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 161.0
0.2
41.0 56.0 69.0 304.0
0.1 83.0 97.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (24.9618-25.0224 min, 6 scans) BE3.D
Counts

x102 149.1
0.9
0.8
0.7
109.1
0.6
0.5
0.4
0.3 132.1
0.2 81.1 161.1
0.1 179.1
205.1 223.2
256.3 281.2 326.9 355.0 428.7
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.0027 EIC Peaks
Counts

Counts

x104 Component x104 161.2

161.2 179.2
1.6 1.4
179.2 152.1
1.4 1.2
1.2 170.1 170.1
1
1 152.1 0.8 180.1
0.8 180.1 0.6
0.6
0.4 0.4
0.2 0.2
0 0
25 25.05 25 25.05
Acquisition Time (min) Acquisition Time (min)

Page 199 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.0531 .beta.-Santalol 3002252.5 89.9 77-42-9 C15H24O
Component RT: 25.0531
Counts

x102 93.0
0.9
0.8
0.7
0.6
0.5 121.0
0.4 107.0
0.3
0.2
0.1 81.0 133.0 145.0 187.0 205.0
161.0 171.0 218.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
.beta.-Santalol (NIST20.L)
Counts

x102 93.0
0.9
0.8
0.7
0.6 121.0
0.5 41.0
0.4 79.0 107.0
0.3 55.0
29.0
0.2 67.0
0.1 133.0 202.0
147.0 161.0 173.0 187.0
220.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (25.0224-25.0938 min, 8 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7 121.1
0.6
0.5
0.4
0.3 107.1
0.2
0.1 81.1 135.1 187.1 205.2
159.1 218.2 241.1 256.1 284.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 25.0531 EIC Peaks
Counts

Counts

x106 Component x105 93.0

1.8 93.0 94.0
2.5
1.6 94.0 121.0
1.4 2
121.0 91.0
1.2
1 91.0 1.5 107.0
0.8 107.0
0.6 1
0.4
0.5
0.2
0
25.05 25.1 25.05 25.075 25.1
Acquisition Time (min) Acquisition Time (min)

Page 200 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.0735 2-t-Butyl-1-methyl-3-phenyl- 51207.6 71.2 1000188-97-9 C14H20N2O
imidazolidin-4-one
Component RT: 25.0735
Counts

x102 175.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 88.0
0.2 101.0
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
2-t-Butyl-1-methyl-3-phenyl-imidazolidin-4-one (NIST20.L)
Counts

x102 175.0
0.9
0.8
0.7
0.6 44.0
0.5
0.4
0.3
0.2
0.1 104.0
77.0
57.0 119.0 132.0 146.0 189.0 217.0 234.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (25.0329-25.1836 min, 14 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5
0.4
0.3 105.1
0.2
0.1 81.1 135.1 187.1 205.2
159.1 232.1 256.3
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.0735 EIC Peaks
Counts

Counts

x104 Component x104 175.0

2.25 175.0 88.0
1.4
2 88.0 101.0
1.75 1.2
101.0 176.0
1.5 1
1.25 176.0
0.8
1 0.6
0.75
0.5 0.4
0.25 0.2
0
25.05 25.1 25.15 25.05 25.1 25.15
Acquisition Time (min) Acquisition Time (min)

Page 201 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.1149 Thioglycolic acid, S-(n- 334504.0 69.4 1000476-01-7 C6H10O4S
propyloxycarbonyl)-
Component RT: 25.1149
Counts

x102 93.1
0.9
0.8 119.1
0.7
0.6
0.5
0.4
0.3
0.2 132.1 145.1
0.1 80.1 185.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Thioglycolic acid, S-(n-propyloxycarbonyl)- (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5 92.0
0.4
75.0
0.3
119.0
0.2 27.0
0.1 59.0
15.0 69.0 101.0 134.0 161.0 178.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (25.0938-25.1959 min, 11 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
119.1
0.6
0.5
0.4
0.3 105.1
0.2
145.1 167.0 210.1
0.1 83.1
187.2 232.1 256.3 281.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.1149 EIC Peaks
Counts

Counts

x105 Component x104 93.1

93.1 119.1
1.6 6
1.4 119.1 91.1
5
1.2 91.1 92.1
1 4
92.1 132.1
0.8 3
132.1
0.6
2
0.4
0.2 1
0
25.15 25.2 25.15 25.2
Acquisition Time (min) Acquisition Time (min)

Page 202 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.1666 1-Hexene, 1-iodo-, (E)- 67703.5 63.6 16644-98-7 C6H11I
Component RT: 25.1666
Counts

x102 210.1
167.0
0.9
0.8
0.7
0.6
0.5
154.2
0.4
0.3 182.1
0.2 139.1
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
1-Hexene, 1-iodo-, (E)- (NIST20.L)
Counts

x102 41.0
0.9
0.8
0.7 210.0
0.6 55.0
27.0 154.0
0.5
0.4
167.0
0.3
0.2 127.0
0.1 15.0 67.0 83.0
141.0 181.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (25.1244-25.2571 min, 14 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7 119.1
0.6
0.5
0.4 105.1
0.3
81.1 167.0 210.1
0.2 132.1
0.1 154.0 182.1 218.2 234.1 256.3 281.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.1666 EIC Peaks
Counts

Counts

x104 Component x104 210.1

210.1 1.2 167.0
4
3.5 167.0 1 154.2
3 154.2 149.1
0.8
2.5 149.1 182.1
2 0.6
182.1
1.5 0.4
1
0.5 0.2
0
25.15 25.2 25.15 25.2
Acquisition Time (min) Acquisition Time (min)

Page 203 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.2125 Benzene, (4-chlorobutoxy)- 28707.1 71.4 2651-46-9 C10H13ClO
Component RT: 25.2125
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5 91.0
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Benzene, (4-chlorobutoxy)- (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
91.0
0.4
0.3 55.0
0.2 39.0 65.0 77.0
51.0 184.0
0.1
74.0 107.0 119.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (25.1959-25.2469 min, 6 scans) BE3.D
Counts

x102 93.1 121.1

0.9
0.8
0.7
0.6
0.5 107.1
0.4
0.3 81.1
135.1
0.2
145.1
0.1 160.1 177.2 200.1 256.3
219.1 239.2 291.1 306.2
0
50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320 330
Mass-to-Charge (m/z)
Component RT: 25.2125 EIC Peaks
Counts

Counts

x104 Component x104 94.0

94.0 91.0
1.6
91.0 1.4 292.0
1.4
1.2 1.2
292.0
1 1
0.8 0.8
0.6 0.6
0.4 0.4
0.2 0.2
0 0
25.2 25.22 25.24 25.2 25.22 25.24
Acquisition Time (min) Acquisition Time (min)

Page 204 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.2777 .alpha.-Santalol 1506043.6 91.1 115-71-9 C15H24O
Component RT: 25.2777
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 122.1
0.3
0.2
105.1
0.1 81.1 134.1 147.1 159.1 175.1 187.2 200.2
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
.alpha.-Santalol (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
41.0 79.0
0.3 122.0
0.2 55.0 67.0 105.0
0.1 133.0 189.0
147.0 161.0 173.0 202.0 220.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (25.2469-25.3285 min, 9 scans) BE3.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
122.1
0.4
0.3
0.2
0.1 81.1 107.1
131.1 145.1 159.1 187.2200.2 221.1 256.2 281.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 25.2777 EIC Peaks
Counts

Counts

x106 Component x105 94.1

94.1 93.1
93.1 2.5 122.1
0.8
122.1 2 91.1
0.6 91.1 121.1
1.5
0.4 121.1
1
0.2 0.5
0
25.3 25.35 25.25 25.3 25.35
Acquisition Time (min) Acquisition Time (min)

Page 205 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.4338 p-Mentha-1,5-dien-8-ol 152374.9 77.5 1686-20-0 C10H16O
Component RT: 25.4338
Counts

x102 93.0
0.9
0.8
0.7
0.6 105.0
0.5
0.4 119.0
0.3 134.0
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
p-Mentha-1,5-dien-8-ol (NIST20.L)
Counts

x102 59.0
0.9
0.8 94.0
0.7 79.0
0.6
0.5
0.4 91.0
0.3
0.2 43.0 119.0
0.1 51.0 65.0
31.0 105.0 134.0
74.0 124.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (25.4101-25.5419 min, 13 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7 105.1
0.6 121.1
0.5
0.4
0.3 161.1
85.1 134.1
0.2 187.2
0.1 207.0
178.0 227.3 253.1 267.3 281.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.4338 EIC Peaks
Counts

Counts

x104 Component x104 93.0

5 93.0 91.0
94.0 1.4 94.0
4
91.0 1.2 105.0
3 105.0 1 119.0
119.0 0.8
2
0.6
1
0.4
0
25.45 25.5 25.55 25.45 25.5 25.55
Acquisition Time (min) Acquisition Time (min)

Page 206 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.4395 Iron, (.eta.5-2,4-cyclopentadien-1- 68770.3 65.3 11077-12-6 C9H9FeN
yl)(.eta.5-1H-pyrrol-1-yl)-
Component RT: 25.4395
Counts

x102 121.1
0.9
0.8 187.2
0.7 161.2
0.6
117.1
0.5
0.4
0.3 147.1
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Iron, (.eta.5-2,4-cyclopentadien-1-yl)(.eta.5-1H-pyrrol-1-yl)- (NIST20.L)
Counts

x102 121.0 187.0

0.9
0.8
0.7
0.6
0.5
0.4 56.0
0.3
0.2 39.0
67.0 95.0 135.0 161.0
0.1 81.0
103.0 147.0 172.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (25.4083-25.5176 min, 11 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5 105.1
121.1
0.4
0.3 161.1
81.1 134.1
0.2 187.2
0.1 207.0
178.0 232.0 253.1 267.3 281.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.4395 EIC Peaks
Counts

Counts

x104 Component x104 121.1

121.1 187.2
2.5 1.2
187.2 161.2
2 161.2 1 117.1
1.5 117.1 0.8 147.1

1 147.1 0.6
0.4
0.5
0.2
0
25.45 25.5 25.45 25.5
Acquisition Time (min) Acquisition Time (min)

Page 207 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.6871 Neophytadiene 181427.4 82.9 504-96-1 C20H38
Component RT: 25.6871
Counts

x102 123.0
0.9 81.0
0.8
0.7
0.6 95.0
0.5
0.4 111.0
0.3
0.2
0.1 137.0
196.0 278.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Neophytadiene (NIST20.L)
Counts

x102 68.0
0.9
0.8 82.0
95.0
0.7 57.0
0.6 43.0 123.0
0.5
0.4
0.3 109.0
0.2
0.1 29.0 137.0
151.0 179.0 193.0 263.0 278.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.6656-25.7366 min, 7 scans) BE3.D
Counts

x102 93.1
0.9 121.1
0.8
81.1
0.7
0.6
0.5
0.4 111.1
0.3
0.2 135.1
0.1 155.1 207.0
187.1 225.3 239.2 255.2 281.0 298.3 326.9 341.0355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.6871 EIC Peaks
Counts

Counts

x105 Component x104 123.0

123.0 81.0
1 1.6
81.0 95.0
0.8 1.4
95.0 1.2 83.0
0.6 82.0 1 82.0
83.0 0.8
0.4
0.6
0.2 0.4
0.2
0
25.6 25.65 25.7 25.6 25.65 25.7
Acquisition Time (min) Acquisition Time (min)

Page 208 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7271 Pyrrolidine, 2,5-dicarbonitrile 50366.2 75.2 1000196-26-1 C6H7N3
Component RT: 25.7271
Counts

x102 93.0
0.9
0.8
0.7
0.6
121.0
0.5 91.0
0.4 96.0
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Pyrrolidine, 2,5-dicarbonitrile (NIST20.L)
Counts

x102 93.0
0.9
0.8
0.7
0.6
0.5
66.0
0.4
0.3 28.0 41.0
0.2 39.0 121.0
0.1 54.0
45.0 64.0 71.0 75.0 81.0 85.0 103.0 111.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (25.7073-25.7570 min, 5 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5
0.4 85.1
0.3 107.1
0.2 135.1
0.1 155.1 169.1 207.0 239.2 255.2 281.1 298.3
183.1 326.9340.9 355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.7271 EIC Peaks
Counts

Counts

x104 Component x104 93.0

3.5 93.0 121.0
1.8
3 94.0 94.0
1.6
2.5 121.0 1.4 91.0
2 91.0 1.2 96.0
1.5 96.0 1
1 0.8
0.5 0.6
0.4
0
25.6 25.65 25.7 25.7 25.72 25.74
Acquisition Time (min) Acquisition Time (min)

Page 209 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7792 Difluoromalonic acid,diethyl ester 115047.5 54.4 680-65-9 C7H10F2O4
Component RT: 25.7792
Counts

x102 96.1
0.9
0.8
0.7
121.1
0.6
0.5
0.4 114.0
0.3
0.2
0.1 134.1 152.1 215.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Difluoromalonic acid,diethyl ester (NIST20.L)
Counts

x102 29.0
0.9 96.0
0.8
0.7
0.6
0.5
0.4
0.3
124.0
0.2 45.0 78.0
0.1 59.0 151.0
73.0 87.0 104.0 113.0 139.0 169.0 195.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (25.7570-25.8488 min, 10 scans) BE3.D
Counts

x102 93.1
0.9
0.8 121.1
0.7
0.6
0.5 81.1
0.4
0.3 107.1
0.2 135.1
0.1 155.2 207.1 222.2 239.2
169.2183.1 264.4 281.2 340.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.7792 EIC Peaks
Counts

Counts

x104 Component x104 121.1

3.5 96.1 96.1
1.2
3 121.1 119.1
114.0 1 114.0
2.5
2 119.1 0.8 123.1
1.5 123.1 0.6
1 0.4
0.5 0.2
0
25.8 25.9 25.8 25.85 25.9
Acquisition Time (min) Acquisition Time (min)

Page 210 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7871 (S)-N-(1-Methyl-2-pyrrolidinylmethyl)-1- 128649.5 58.5 82160-07-4 C16H20N2
naphthylamine
Component RT: 25.7871
Counts

x102 84.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 110.0 240.0
0.1 98.0
137.0 179.0 230.0 265.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
(S)-N-(1-Methyl-2-pyrrolidinylmethyl)-1-naphthylamine (NIST20.L)
Counts

x102 84.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 42.0 240.0
15.0 28.0 55.0 77.0 96.0 115.0 127.0 154.0 167.0 180.0 194.0 206.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (25.7570-25.8386 min, 9 scans) BE3.D
Counts

x102 93.1
0.9
0.8
121.1
0.7
0.6
81.1
0.5
0.4
0.3 107.1
0.2 135.1
155.2 222.2 239.2
0.1 169.2 191.1 207.1 264.4 281.2 340.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.7871 EIC Peaks
Counts

Counts

x104 Component x103 84.0

84.0 7 98.0
3.5 110.0 110.0
6
3 98.0 137.0
5
2.5
137.0 4 230.0
2
230.0 3
1.5
1 2
0.5 1
0 0
25.8 25.9 26 25.8 25.9 26
Acquisition Time (min) Acquisition Time (min)

Page 211 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7872 Butan-2-one, 4-[pyrrolidin-2-one-5-yl]- 123059.2 74.4 117155-74-5 C8H13NO2
Component RT: 25.7872
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
97.1
0.4
0.3
0.2 112.1
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Butan-2-one, 4-[pyrrolidin-2-one-5-yl]- (NIST20.L)
Counts

x102 84.0
0.9
0.8
0.7
0.6
97.0
0.5
0.4 43.0
0.3
69.0
0.2
56.0
0.1 155.0
77.0 91.0 105.0 112.0 126.0 140.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (25.7570-25.8386 min, 9 scans) BE3.D
Counts

x102 93.1
0.9
0.8
121.1
0.7
0.6
81.1
0.5
0.4
0.3 107.1
0.2 135.1
155.2 222.2 239.2
0.1 169.2 191.1 207.1 264.4 281.2 340.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.7872 EIC Peaks
Counts

Counts

x104 Component x104 83.1

84.1 97.1
3.5
97.1 1 84.1
3
98.1 0.8 98.1
2.5
2 83.1 112.1
0.6
1.5 112.1
1 0.4

0.5 0.2
0
25.8 25.9 26 25.8 25.9 26
Acquisition Time (min) Acquisition Time (min)

Page 212 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7885 2-Aminothiazole-5-carbonitrile 86024.8 59.0 51640-52-9 C4H3N3S
Component RT: 25.7885
Counts

x102 83.0
0.9
0.8
0.7
0.6 98.0
0.5
0.4
0.3 125.0
0.2 139.0
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
2-Aminothiazole-5-carbonitrile (NIST20.L)
Counts

x102 125.0
0.9
0.8
0.7
0.6 83.0 98.0
0.5
0.4
0.3
0.2 70.0
0.1 28.0 60.0
38.0 43.0 51.0 74.0
16.0 91.0 108.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (25.7570-25.9100 min, 16 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5
0.4 81.1
107.1
0.3
0.2
147.1 185.1 241.2 284.3
0.1 207.1 264.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.7885 EIC Peaks
Counts

Counts

x104 Component x104 83.0

3 83.0 98.0
98.0 1 125.0
2.5
125.0 0.8 126.0
2
126.0 139.0
1.5 0.6
139.0
1 0.4
0.5 0.2
0
25.75 25.8 25.85 25.8 25.85
Acquisition Time (min) Acquisition Time (min)

Page 213 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7888 2-Hydroxy-3,5-dimethylcyclopent-2-en- 92152.6 54.3 21834-98-0 C7H10O2
1-one
Component RT: 25.7888
Counts

x102 111.1
0.9
0.8
0.7
0.6
0.5 83.1 98.1
0.4 125.1
0.3
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
2-Hydroxy-3,5-dimethylcyclopent-2-en-1-one (NIST20.L)
Counts

x102 55.0
43.0
0.9
0.8
0.7
83.0
0.6
41.0 111.0
0.5 126.0
0.4
0.3 98.0
53.0 69.0
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (25.7570-25.9100 min, 16 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5
0.4 81.1
107.1
0.3
0.2
147.1 185.1 241.2 284.3
0.1 207.1 264.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.7888 EIC Peaks
Counts

Counts

x104 Component x104 83.1

3 111.1 111.1
83.1 1 98.1
2.5
98.1 0.8 125.1
2
125.1 0.6 264.4
1.5
264.4
1 0.4

0.5 0.2

0 0
25.75 25.8 25.85 25.9 25.75 25.8 25.85 25.9
Acquisition Time (min) Acquisition Time (min)

Page 214 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7945 trans-13-Octadecenoic acid 527946.1 73.8 693-71-0 C18H34O2
Component RT: 25.7945
Counts

x102 96.0
0.9
0.8 83.0
0.7
0.6 121.0
0.5 114.0
0.4
107.0
0.3
0.2 137.0 264.0
0.1 179.0 230.0 282.0
249.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
trans-13-Octadecenoic acid (NIST20.L)
Counts

x102 55.0
0.9
0.8
0.7
0.6
0.5 41.0 69.0
0.4 83.0 97.0
0.3
0.2 111.0
0.1 29.0 125.0 264.0
15.0 151.0 165.0 180.0 207.0 222.0 246.0 282.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (25.7570-25.8488 min, 10 scans) BE3.D
Counts

x102 93.1
0.9
0.8 121.1
0.7
0.6
0.5 81.1
0.4
0.3 107.1
0.2 135.1
0.1 155.2 207.1 222.2 239.2
169.2183.1 264.4 281.2 340.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.7945 EIC Peaks
Counts

Counts

x105 Component x104 121.0

96.0 96.0
1.4
97.0 1.2 83.0
1.2
1 83.0 1 97.0
0.8 121.0 84.0
0.8
0.6 84.0
0.6
0.4
0.4
0.2
0 0.2
25.8 25.9 26 25.8 25.85 25.9
Acquisition Time (min) Acquisition Time (min)

Page 215 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8001 Trifluoroacetic acid, 4-methylcyclohex- 366523.3 81.2 1000187-04-3 C10H13F3O2
3-enylmethyl ester
Component RT: 25.8001
Counts

x102 80.0 95.0

0.9
0.8 108.0
0.7
0.6
0.5
0.4
0.3
135.0 222.0
0.2
0.1 117.0 182.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Trifluoroacetic acid, 4-methylcyclohex-3-enylmethyl ester (NIST20.L)
Counts

x102 93.0
0.9
0.8
0.7
0.6
0.5
0.4 108.0
0.3 67.0 79.0
41.0 55.0
0.2 222.0
27.0
0.1
125.0135.0 157.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (25.7679-25.9091 min, 13 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5
0.4 81.1
0.3
108.1
0.2
155.2 185.1 284.3
0.1 222.2 241.2 264.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8001 EIC Peaks
Counts

Counts

x105 Component x104 93.0

80.0 95.0
1.2 2.25
95.0 2 81.0
1
93.0 1.75 80.0
0.8 1.5
108.0 108.0
0.6 1.25
81.0 1
0.4 0.75
0.5
0.2
0.25
0 0
25.8 26 26.2 25.8 26 26.2
Acquisition Time (min) Acquisition Time (min)

Page 216 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8071 2H-Pyrrol-2-one, 5-ethoxy-3,4-dihydro- 51953.0 53.3 64833-41-6 C8H13NO2
3,4-dimethyl-, cis-
Component RT: 25.8071
Counts

x102 113.1
0.9
127.1
0.8
0.7
0.6
0.5 155.1
0.4
169.1
0.3
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
2H-Pyrrol-2-one, 5-ethoxy-3,4-dihydro-3,4-dimethyl-, cis- (NIST20.L)
Counts

x102 113.0
0.9 56.0
0.8
0.7
0.6 43.0
0.5
70.0
0.4 127.0
0.3 84.0 155.0
140.0
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
+ Scan (25.7162-25.9202 min, 21 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5
0.4
0.3 107.1
0.2
0.1 147.1 185.1 207.1 241.2 284.3
264.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8071 EIC Peaks
Counts

Counts

x104 Component x103 113.1

1 113.1 4 127.1
127.1 3.5 155.1
0.8
155.1 3 169.1
0.6 210.1 2.5 210.1
2
0.4 169.1
1.5
0.2 1
0.5
0 0
25.8 25.9 26 25.8 25.9 26
Acquisition Time (min) Acquisition Time (min)

Page 217 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8714 Adipic acid, isobutyl octyl ester 126055.9 63.9 1000324-09-8 C18H34O4
Component RT: 25.8714
Counts

x102 129.0
0.9
0.8
97.0
0.7
0.6
0.5 83.0
241.0
0.4
0.3 171.0185.0
199.0
0.2
0.1 143.0 285.0
115.0 213.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Adipic acid, isobutyl octyl ester (NIST20.L)
Counts

x102 129.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 57.0 185.0
241.0
111.0
0.2 87.0
41.0
0.1 29.0 71.0 156.0
171.0 199.0213.0 259.0 299.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (25.8488-25.9814 min, 13 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 85.1 121.1
0.5
0.4
107.1
0.3 284.3
0.2 185.1
241.2
0.1 153.1 207.0 227.2
255.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.8714 EIC Peaks
Counts

Counts

x104 Component x104 129.0

129.0 83.0
6 1
97.0 97.0
5 83.0 0.8 185.0
4 241.0 0.6 241.0
3 185.0
0.4
2
1 0.2

0 0
25.9 25.95 25.9 25.95
Acquisition Time (min) Acquisition Time (min)

Page 218 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8718 D-Alanine, N-(2,5- 157449.8 55.1 1000347-80-1 C18H21F6NO3
ditrifluoromethylbenzoyl)-, hexyl ester
Component RT: 25.8718
Counts

x102 129.1
0.9 284.3
0.8
0.7 83.1
97.1 185.1 241.2
0.6
0.5
0.4
0.3 115.1 171.1
0.2 143.1 199.1 227.1
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, hexyl ester (NIST20.L)
Counts

x102 241.0
0.9
0.8 284.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1 43.0 213.0
29.0 55.0 67.0 83.0 125.0 144.0 163.0 194.0 264.0 312.0 330.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
+ Scan (25.8488-25.9814 min, 13 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 85.1 121.1
0.5
0.4
107.1
0.3 284.3
0.2 185.1
241.2
0.1 153.1 207.0 227.2
255.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.8718 EIC Peaks
Counts

Counts

x105 Component x104 129.1

129.1 83.1
0.8 1
0.7 284.3 97.1
0.6 83.1 0.8 284.3
0.5 185.1 0.6 185.1
0.4
97.1
0.3 0.4
0.2
0.2
0.1
0 0
25.9 25.95 25.9 25.95
Acquisition Time (min) Acquisition Time (min)

Page 219 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8735 L-Leucine, N-methyl-N-(2- 51436.5 61.5 1000392-40-0 C29H57NO4
ethylhexyloxycarbonyl)-, tridecyl ester
Component RT: 25.8735
Counts

x102 284.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 227.0
0.2
115.0 213.0 242.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
L-Leucine, N-methyl-N-(2-ethylhexyloxycarbonyl)-, tridecyl ester (NIST20.L)
Counts

x102 284.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 100.0
43.0 57.0 144.0
0.1 71.0 85.0
29.0 115.0 172.0 240.0 268.0 328.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
+ Scan (25.8488-25.9814 min, 14 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 85.1 121.1
0.5
0.4
107.1
0.3 284.3
0.2 185.1
241.2
0.1 153.1 207.0 227.2
255.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.8735 EIC Peaks
Counts

Counts

x104 Component x103 284.0

2.25 284.0 115.0
2 227.0 7 285.0
1.75 6
285.0 227.0
1.5 5
1.25 115.0 242.0
4
1 242.0
3
0.75
0.5 2
0.25 1
0 0
25.8 25.9 25.9 25.95
Acquisition Time (min) Acquisition Time (min)

Page 220 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.9187 4-Isobutylpyrimidine 70852.5 72.2 98489-37-3 C8H12N2
Component RT: 25.9187
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5 121.1
0.4
0.3 91.1
0.2
0.1
80.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
4-Isobutylpyrimidine (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
121.0
0.2
0.1 39.0 52.0 67.0 135.0
43.0 59.0 80.0 86.0 107.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
+ Scan (25.6652-25.9508 min, 29 scans) BE3.D
Counts

x102 93.1
0.9
0.8
0.7
0.6 121.1
0.5 81.1
0.4
0.3 111.1
0.2
0.1 147.1 185.1 207.0 241.2 284.3
264.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.9187 EIC Peaks
Counts

Counts

x104 Component x104 91.1

1.8 94.1 80.1

1.6 121.1 1.4 121.1
1.4 91.1 1.2 94.1
1.2 1
1 195.1 195.1
0.8
0.8 80.1
0.6
0.6
0.4 0.4
0.2 0.2
0 0
25.7 25.8 25.9 26 26.1 25.7 25.8 25.9
Acquisition Time (min) Acquisition Time (min)

Page 221 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.0236 Methyl-2,3,4-tri-O-methyl.beta.l- 3979.1 62.8 2296-43-7 C9H18O5
arabinopyranoside
Component RT: 26.0236
Counts

x102 88.0
0.9
0.8
0.7 101.0
0.6
0.5
0.4
0.3
0.2
0.1
80.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Methyl-2,3,4-tri-O-methyl.beta.l-arabinopyranoside (NIST20.L)
Counts

x102 101.0
0.9
0.8
88.0
0.7
0.6
75.0
0.5
0.4
0.3
0.2 58.0
0.1 45.0
55.0 83.0 115.0 143.0 176.0
105.0 131.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (26.0120-26.0426 min, 4 scans) BE3.D
Counts

x102 93.1
121.1
0.9
0.8 85.1
0.7
0.6
0.5
107.1
0.4
0.3 133.0
0.2 207.1
149.0 169.1 281.1
0.1 191.0 239.1 267.1 312.2 327.1340.8 355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 26.0236 EIC Peaks
Counts

Counts

x103 Component x103 88.0

88.0 101.0
3.5 2
101.0 80.0
3 1.75
312.0 1.5 312.0
2.5
2 80.0 1.25
1
1.5
0.75
1
0.5
0.5
0.25
0 0
26 26.02 26.04 26.02 26.03
Acquisition Time (min) Acquisition Time (min)

Page 222 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.2472 4-(Benzyl-ethyl-amino)-butyric acid, 4164.2 80.1 1000318-39-3 C14H21NO2
methyl ester
Component RT: 26.2472
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4 148.0
0.3
0.2
80.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
4-(Benzyl-ethyl-amino)-butyric acid, methyl ester (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5 148.0
0.4
0.3
0.2
0.1 59.0 101.0
30.0 41.0 51.0 69.077.0 134.0 204.0 220.0 235.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (26.2263-26.2773 min, 5 scans) BE3.D
Counts

x102 93.1
0.9 121.1
0.8
0.7
0.6 81.1
0.5 109.1
0.4
133.0
0.3 207.0
0.2 153.0
253.0 281.1
0.1 191.0
221.2 315.1 340.9 405.2 429.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.2472 EIC Peaks
Counts

Counts

x103 Component x103 91.0

91.0 6 80.0
2.5 148.0 5 148.0
2 80.0
4
1.5 3
1 2
0.5 1
0 0
26.24 26.26 26.24 26.26
Acquisition Time (min) Acquisition Time (min)

Page 223 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.4124 1-Benzyl-5-nitro-1H-benzoimidazole 14651.9 58.1 1000318-53-6 C14H11N3O2
Component RT: 26.4124
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5 183.0
0.4 109.0 253.0
0.3
0.2
0.1 268.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
1-Benzyl-5-nitro-1H-benzoimidazole (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 253.0
0.2
0.1 65.0
39.0 51.0 76.0 103.0 117.0 163.0 205.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
+ Scan (26.4201-26.4507 min, 3 scans) BE3.D
Counts

x102 121.1
0.9
0.8
91.1
0.7
0.6 105.1
0.5 83.1
0.4
133.2 207.0
0.3
0.2 161.1
281.0
0.1 191.0 253.1 375.2
318.2 340.9 404.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 26.4124 EIC Peaks
Counts

Counts

x104 Component x103 91.0

0.9 91.0 8 109.0

0.8 183.0 7 183.0
0.7 253.0 6 253.0
0.6 5
0.5 109.0 286.0
4
0.4 286.0
3
0.3
0.2 2
0.1 1
0 0
26.45 26.5 26.4 26.42 26.44
Acquisition Time (min) Acquisition Time (min)

Page 224 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.5281 exo-7-(trans-1- 273274.4 84.6 107983-42-6 C11H16
Propenyl)bicyclo[4.2.0]oct-1(2)-ene
Component RT: 26.5281
Counts

x102 91.0
0.9
0.8 105.0
0.7
0.6
0.5
148.0
0.4 119.0
0.3
133.0
0.2 81.0
0.1 161.0
153.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
exo-7-(trans-1-Propenyl)bicyclo[4.2.0]oct-1(2)-ene (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6 105.0
0.5 148.0
0.4 133.0
79.0
0.3 119.0
41.0
0.2
27.0 53.0 65.0
0.1
58.0 141.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.4915-26.6037 min, 12 scans) BE3.D
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
121.1
0.4
0.3
148.2
0.2
207.0
0.1 163.0 185.1 253.0 281.0
343.1 375.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.5281 EIC Peaks
Counts

Counts

x105 Component x104 91.0

91.0 105.0
1.2 2.25
105.0 93.0
2
1 93.0 1.75 148.0
0.8 148.0 1.5 119.0
1.25
0.6 119.0 1
0.4 0.75
0.2 0.5
0.25
0
26.5 26.55 26.6 26.5 26.55 26.6
Acquisition Time (min) Acquisition Time (min)

Page 225 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.7081 1H-Imidazole, 4,5-dihydro-2-phenyl- 9815.3 70.0 936-49-2 C9H10N2
Component RT: 26.7081
Counts

x102 117.0
0.9
0.8
0.7
0.6
0.5 146.0
0.4 80.0
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
1H-Imidazole, 4,5-dihydro-2-phenyl- (NIST20.L)
Counts

x102 117.0
0.9
0.8
0.7
0.6 146.0
0.5
0.4
0.3
77.0
0.2
0.1 42.0 51.0 90.0 104.0
15.0 27.0 63.0 72.0 131.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.6752-26.8486 min, 18 scans) BE3.D
Counts

x102 85.1
0.9
0.8
0.7
121.1
0.6
0.5
0.4 105.1 207.1
0.3
141.1
0.2 281.0
0.1 159.1 191.0
225.2 253.2 331.1 355.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.7081 EIC Peaks
Counts

Counts

x103 Component x103 117.0

117.0 3 80.0
4
146.0 2.5 147.0
3.5
3 80.0 146.0
2
2.5 147.0
2 1.5
1.5 1
1
0.5
0.5
0 0
26.7 26.75 26.8 26.7 26.75 26.8
Acquisition Time (min) Acquisition Time (min)

Page 226 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.7557 Benzene, (1-methylbutyl)- 25699.3 76.8 2719-52-0 C11H16
Component RT: 26.7557
Counts

x102 91.0 105.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3 148.0
0.2 80.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
Benzene, (1-methylbutyl)- (NIST20.L)
Counts

x102 105.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 91.0 148.0
27.0 77.0
0.1 39.0 51.0
15.0 32.0 65.0 83.0 98.0 115.0 133.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.6840-26.8078 min, 13 scans) BE3.D
Counts

x102 91.1
0.9
0.8
0.7
0.6 121.1
0.5
105.1
0.4 207.0
0.3
0.2 281.0
0.1 191.0 253.2
225.2 331.1 355.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.7557 EIC Peaks
Counts

Counts

x104 Component x104 91.0

105.0 105.0
0.8
0.8 91.0 0.7 80.0
148.0 0.6 148.0
0.6
80.0 0.5
0.4 0.4
0.3
0.2 0.2
0 0.1
0
26.7 26.75 26.8 26.7 26.75 26.8
Acquisition Time (min) Acquisition Time (min)

Page 227 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.7557 2-Methyl-3-nitrophenyl .beta.- 30560.6 79.8 40300-01-4 C16H15NO4
phenylpropionate
Component RT: 26.7557
Counts

x102 91.1 105.1

0.9
0.8
0.7
0.6
0.5
0.4 133.1
0.3 148.1
0.2 80.1
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
2-Methyl-3-nitrophenyl .beta.-phenylpropionate (NIST20.L)
Counts

x102 105.0
0.9
91.0
0.8
0.7
0.6 133.0
0.5
0.4
0.3
0.2 77.0
0.1 51.0 65.0
41.0 121.0 152.0 167.0 285.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (26.6840-26.8078 min, 13 scans) BE3.D
Counts

x102 91.1
0.9
0.8
0.7
0.6 121.1
0.5
105.1
0.4 207.0
0.3
0.2 281.0
0.1 191.0 253.2
225.2 331.1 355.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.7557 EIC Peaks
Counts

Counts

x104 Component x104 91.1

105.1 105.1
1 0.8
91.1 0.7 133.1
0.8 0.6
133.1 80.1
0.6 148.1 0.5 148.1
0.4
0.4 80.1
0.3
0.2 0.2
0.1
0
0
26.7 26.75 26.8 26.7 26.75 26.8
Acquisition Time (min) Acquisition Time (min)

Page 228 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.8327 Octa-3,5-diene-2,7-dione, 4,5- 4787.6 65.3 1000266-61-0 C8H10O4
dihydroxy-
Component RT: 26.8327
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4 127.0
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
Octa-3,5-diene-2,7-dione, 4,5-dihydroxy- (NIST20.L)
Counts

x102 85.0
0.9
0.8 43.0
0.7
0.6
0.5
0.4
0.3
0.2 127.0
0.1 55.0 69.0
113.0 142.0 170.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (26.8180-26.8486 min, 3 scans) BE3.D
Counts

x102 85.1
0.9
0.8 207.1
0.7 93.1 121.1
0.6
0.5
0.4
0.3 141.1
0.2 281.0
159.1
0.1 191.0 253.1
295.3 315.0 340.9 405.0 429.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.8327 EIC Peaks
Counts

Counts

x103 Component x103 85.0

3.5 85.0 4.5 127.0

3 127.0 4 295.0
3.5
2.5 295.0 312.0
3
2 312.0 2.5
1.5 2
1 1.5
0.5 1
0 0.5
0
26.6 26.8 27 26.83 26.84
Acquisition Time (min) Acquisition Time (min)

Page 229 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.0554 Adipic acid, dicycloheptyl ester 8740.0 58.0 1000324-72-7 C20H34O4
Component RT: 27.0554
Counts

x102 129.1
0.9
0.8
0.7
0.6
0.5
0.4 147.1
0.3
0.2
0.1 259.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Adipic acid, dicycloheptyl ester (NIST20.L)
Counts

x102 129.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 147.0
55.0 97.0 111.0
0.1 67.0 81.0 225.0
29.0 41.0 198.0 242.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (27.0424-27.0730 min, 4 scans) BE3.D
Counts

x102 121.1
0.9 93.0
0.8
207.1
0.7 85.1
0.6
0.5 105.1
0.4 147.0
0.3 281.1
0.2 191.0
0.1 171.1 253.0 341.1
303.2 381.3 414.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.0554 EIC Peaks
Counts

Counts

x103 Component x103 129.1

129.1 147.1
3.5
147.1 3 259.1
3
2.5 259.1 2.5
2 2
1.5 1.5
1 1
0.5
0.5
0
0
27.05 27.1 27.04 27.06 27.08 27.1
Acquisition Time (min) Acquisition Time (min)

Page 230 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1726 Benzamide, N-(4-fluorophenyl)-4-butyl- 4449.6 60.7 1000306-99-0 C17H18FNO
Component RT: 27.1726
Counts

x102 161.0
0.9
0.8
0.7
0.6
0.5
0.4 195.0
0.3
0.2 271.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Benzamide, N-(4-fluorophenyl)-4-butyl- (NIST20.L)
Counts

x102 161.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 271.0
91.0
0.1
27.0 41.0 55.0 65.0 77.0 103.0 118.0 131.0 228.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (27.1547-27.1853 min, 4 scans) BE3.D
Counts

x102 121.1
0.9
0.8
0.7
0.6 93.1
0.5
0.4
107.1 207.1
0.3 81.0 135.0
0.2 281.1
157.9 303.3 396.4 414.4
0.1 177.0 253.0 329.2 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.1726 EIC Peaks
Counts

Counts

x103 Component x103 161.0

1.2 161.0 195.0

1
195.0 271.0
1
271.0 0.8
0.8
0.6
0.6
0.4
0.4
0.2 0.2

0 0
27.15 27.2 27.15 27.2
Acquisition Time (min) Acquisition Time (min)

Page 231 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.5829 Androst-2-en-17-amine, 4,4-dimethyl- 8167.1 67.0 53286-45-6 C29H43N
N-(2-phenylethyl)-, (5.alpha.)-
Component RT: 27.5829
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 314.1
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Androst-2-en-17-amine, 4,4-dimethyl-N-(2-phenylethyl)-, (5.alpha.)- (NIST20.L)
Counts

x102 314.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 70.0 105.0 160.0
0.2
0.1 147.0 405.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
+ Scan (27.5627-27.6852 min, 12 scans) BE3.D
Counts

x102 121.1
0.9
91.1
0.8
0.7
0.6
0.5 207.1
0.4
0.3 105.0
0.2 133.0 281.1
0.1 159.0 190.9 253.1
230.1 315.1 341.0 405.1 429.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.5829 EIC Peaks
Counts

Counts

x103 Component x103 91.1

1.8 91.1 314.1

4.5
1.6 314.1 4 315.0
1.4 315.0 3.5
1.2 3
1 2.5
0.8 2
0.6 1.5
0.4 1
0.2 0.5
0 0
27.6 27.65 27.6 27.65
Acquisition Time (min) Acquisition Time (min)

Page 232 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.7094 Hexadecanoic acid, 2-hydroxy-1- 30403.1 55.9 23470-00-0 C19H38O4
(hydroxymethyl)ethyl ester
Component RT: 27.7094
Counts

x102 98.0
0.9
0.8 239.0
0.7
0.6
0.5 84.0 134.0
0.4 112.0
0.3 257.0
0.2 299.0
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester (NIST20.L)
Counts

x102 98.0
0.9 239.0
0.8
0.7 57.0 74.0
0.6 43.0 134.0
84.0
0.5
0.4 112.0
0.3 257.0
0.2 299.0
154.0 270.0
0.1 29.0 182.0
227.0
283.0 312.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (27.6036-27.8994 min, 30 scans) BE3.D
Counts

x102 121.1
0.9
93.1
0.8
0.7
0.6
0.5
0.4
207.0
0.3
0.2 281.1
0.1 147.1 183.2 253.1 314.1 341.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.7094 EIC Peaks
Counts

Counts

x104 Component x103 98.0

98.0 84.0
1 3
239.0 239.0
0.8 2.5
134.0 134.0
0.6 2
84.0 112.0
112.0 1.5
0.4
1
0.2
0.5
0
27.7 27.8 27.7 27.8
Acquisition Time (min) Acquisition Time (min)

Page 233 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.8480 Benzene, 1,4,9-decatrienyl- 138853.6 78.0 13393-63-0 C16H20
Component RT: 27.8480
Counts

x102 128.0
0.9 115.0
0.8
0.7 91.0
0.6
0.5 105.0 121.0 141.0
0.4 81.0 155.0
0.3 87.0 169.0
0.2 183.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Benzene, 1,4,9-decatrienyl- (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7 129.0
115.0
0.6
0.5
0.4 79.0
39.0
0.3 104.0 143.0
27.0 67.0
0.2 51.0 155.0
0.1 169.0
183.0 197.0 212.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (27.8181-27.9096 min, 9 scans) BE3.D
Counts

x102 121.1
0.9 93.1
0.8
0.7
0.6
0.5 207.0
0.4
0.3
0.2 155.1
281.0
0.1 183.2 253.0
230.1 341.0 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.8480 EIC Peaks
Counts

Counts

x104 Component x103 91.0

128.0 128.0
4.5 6
4 129.0 129.0
3.5 115.0 5 115.0
3
91.0 4 141.0
2.5
2 141.0 3
1.5
2
1
0.5 1
0
27.8 27.9 28 27.8 27.9 28
Acquisition Time (min) Acquisition Time (min)

Page 234 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.8749 1-Tetracosene 151328.8 77.6 10192-32-2 C24H48
Component RT: 27.8749
Counts

x102 83.0 97.0

0.9
0.8
0.7 111.0
0.6
0.5
0.4
125.0
0.3
0.2 139.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
1-Tetracosene (NIST20.L)
Counts

x102 43.0 57.0

0.9 69.0 83.0 97.0
0.8
0.7
0.6 111.0
0.5
0.4
0.3 125.0
0.2 29.0
0.1 139.0
168.0 196.0 308.0 336.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
+ Scan (27.8105-28.0626 min, 25 scans) BE3.D
Counts

x102 93.1
0.9 121.1
0.8
0.7
0.6
207.0
0.5
0.4
0.3 149.0
111.1
0.2 281.1
0.1 169.2 191.0 253.0 326.9 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.8749 EIC Peaks
Counts

Counts

x104 Component x103 83.0

97.0 6 97.0
2
83.0 85.0
1.75 5
1.5 85.0 111.0
1.25 4
111.0 82.0
1 82.0 3
0.75
0.5 2
0.25
0 1
27.9 28 28.1 27.9 28 28.1
Acquisition Time (min) Acquisition Time (min)

Page 235 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.0107 Bis(2-ethylhexyl) phthalate 33408.7 63.9 117-81-7 C24H38O4
Component RT: 28.0107
Counts

x102 149.0
0.9
0.8
0.7
167.0
0.6
0.5
0.4
0.3
0.2 279.0
0.1 377.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Bis(2-ethylhexyl) phthalate (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4 167.0
0.3
0.2 41.0 57.0
0.1 29.0 83.0 113.0 279.0
132.0 207.0 390.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
+ Scan (27.9810-28.0116 min, 4 scans) BE3.D
Counts

x102 121.1
0.9 93.1 149.0
0.8
0.7
0.6
0.5 85.1 207.0
0.4
0.3
0.2 166.9 253.0 281.1
0.1 191.0
239.1 315.2 341.9 377.0 405.1 429.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.0107 EIC Peaks
Counts

Counts

x104 Component x103 149.0

149.0 167.0
1 5
167.0 283.0
0.8 161.0 4 161.0

0.6 279.0 3 279.0

283.0
0.4 2

0.2 1

0 0
28 28.05 28 28.05
Acquisition Time (min) Acquisition Time (min)

Page 236 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.0109 Phthalic acid, di(6-methylhept-2-yl) 35341.3 69.2 1000377-97-3 C24H38O4
ester
Component RT: 28.0109
Counts

x102 149.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 113.1 167.0
0.2 269.1 284.3
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Phthalic acid, di(6-methylhept-2-yl) ester (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5 167.0
0.4
0.3
0.2 57.0 113.0
71.0
0.1 43.0 279.0
29.0 76.0 104.0 122.0 261.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (27.9810-28.0116 min, 4 scans) BE3.D
Counts

x102 121.1
0.9 93.1 149.0
0.8
0.7
0.6
0.5 85.1 207.0
0.4
0.3
0.2 166.9 253.0 281.1
0.1 191.0
239.1 315.2 341.9 377.0 405.1 429.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.0109 EIC Peaks
Counts

Counts

x104 Component x103 149.1

1.2 149.1 113.1
5
1 167.0 167.0
113.1 4 284.3
0.8
284.3 3 269.1
0.6
269.1
0.4 2

0.2 1

0 0
27.9 28 28 28.05
Acquisition Time (min) Acquisition Time (min)

Page 237 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.0184 2-(2',4'-Dimethoxyphenyl)-6-methoxy- 5892.9 61.5 67685-23-8 C17H16O4
benzofuran
Component RT: 28.0184
Counts

x102 284.3
0.9
0.8
0.7 269.1
0.6
0.5
0.4 279.1
0.3
0.2
0.1
0
130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
2-(2',4'-Dimethoxyphenyl)-6-methoxy-benzofuran (NIST20.L)
Counts

x102 284.0
0.9
0.8
269.0
0.7
0.6
0.5
0.4
0.3
0.2 226.0
142.0 211.0 241.0
0.1 183.0
0
130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
+ Scan (27.9736-28.0511 min, 7 scans) BE3.D
Counts

x102 93.1
0.9
0.8 121.1 207.0
0.7 149.0
0.6
0.5
0.4
0.3
133.1 281.1
0.2 253.0
0.1 166.9
191.0 239.1 269.1 341.9 405.1 429.2
315.2 377.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.0184 EIC Peaks
Counts

Counts

x103 Component x103 284.3

284.3 269.1
2 1
269.1 279.1
1.75
0.8
1.5 279.1
1.25 0.6
1
0.75 0.4
0.5 0.2
0.25
0 0
28 28.05 28 28.05
Acquisition Time (min) Acquisition Time (min)
File Name HAT_nHEXANE.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Sample Name Sample Type Sample
Method Path Name Method Version

Page 238 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
File Name HAT_nHEXANE.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Acq. Method File CHIET THUC VAT_CHUAN_1 Acq. Method Path D:\MassHunter\GCMS\1\methods\THAY HA_CHIET MAU
THUC VAT\
Acq. Date-Time 10/20/2023 12:30:26 PM Acq. Operator
Instrument Name GCMS-PAL-EI Dil. 1

Component RT Compound Name CAS# Formula Component Match Factor Estimated

Area Conc.
2.2028 Butyrolactone 96-48-0 C4H6O2 1863851.6 99.2
2.3344 2-Propenoic acid, 2-methyl- 79-41-4 C4H6O2 10308728.0 95.6
2.4201 Silane, trifluoromethyl- 373-74-0 CH3F3Si 2113587.7 53.0
2.4339 Acetaldehyde, dimethylhydrazone 7422-90-4 C4H10N2 6977602.4 89.7
2.4372 .beta.-BERGAMOTENE 1000425-19-8 C15H24 21449.7 53.5
2.4509 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (Z,E)- 26560-14-5 C15H24 9234.5 64.1
2.4575 3-Furoic acid, anhydride with pentafluoropropionic 1000374-89-7 C8H3F5O4 2389.8 74.5
acid
2.5780 1-Penten-3-one 1629-58-9 C5H8O 2738498.2 97.6
2.8674 trans-4-Methoxy-3-buten-2-one 51731-17-0 C5H8O2 376429.5 80.2
2.8688 1-Penten-3-one 1629-58-9 C5H8O 5237759.9 98.7
21.2820 (S)-4-Ethyl-2-oxazolidone 13896-06-5 C5H9NO2 69362.9 85.1
22.0971 Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl 166273-38-7 C19H30O3 15814.7 76.8
esters
23.4199 4,5,6,6a-Tetrahydro-2(1H)-pentalenone 72200-41-0 C8H10O 22244.5 80.6
23.4199 2,4,6-Octatrienal 17609-31-3 C8H10O 21475.0 80.8
24.7441 Pentadecanoic acid, 14-methyl-, methyl ester 5129-60-2 C17H34O2 96615.1 80.8
24.9100 Adipic acid, 2,4-dimethylpent-3-yl isohexyl ester 1000349-77-9 C19H36O4 247412.8 58.6
25.5512 Terephthalic acid, isobutyl butyl ester 1000323-56-2 C16H22O4 49035.6 89.8
25.7277 Methyl stearate 112-61-8 C19H38O2 23045.8 64.5
25.7968 9-Octadecenoic acid, (E)- 112-79-8 C18H34O2 1736166.8 97.8
25.8077 s-Triazolo[1,5-a]pyridine, 8-amino-2-phenyl- 31052-96-7 C12H10N4 24425.7 52.9
25.8791 D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, heptyl 1000347-80-2 C19H23F6NO3 26483.3 70.6
ester
26.3561 Methyl octadeca-9-yn-11-trans-enoate 1000336-41-9 C19H32O2 6410943.5 92.4
26.4416 N-Butyl-2-(3'-chloro-[1,1'-biphenyl]-4-yl)imidazo[1,2- 865264-29-5 C23H22ClN3 33925.1 57.0
a]pyridin-3-amine
26.5385 6-Amino-1-ethyl-3H-pyrimidine-2,4-dione 41862-09-3 C6H9N3O2 29235.9 62.0
27.1150 1H-Imidazole, 1-(phenylmethyl)- 4238-71-5 C10H10N2 58380.2 59.3
27.1238 Stigmast-7-en-3-ol, (3.beta.,5.alpha.,24S)- 18525-35-4 C29H50O 152237.3 54.4
27.1832 Terephthalic acid, isobutyl 4-octyl ester 1000323-73-1 C20H30O4 127422.0 91.2
27.5441 Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- 2491-32-9 C14H12O2 115921.4 79.8
27.8810 Sulfurous acid, cyclohexylmethyl heptadecyl ester 1000309-22-5 C24H48O3S 124667.6 77.7
27.8823 Diaziridine, 3-cyclopropyl-1,2-diethyl- 1000460-95-9 C8H16N2 127448.1 81.2
28.0026 Dicyclohexyl phthalate 84-61-7 C20H26O4 5630.6 65.3
28.1101 4-Methoxyphenylethylamine, pentafluoropropionyl 1010071-78-2 C12H12F5NO2 23637.3 57.1
28.3762 1,2-Benzenediol, O-(1-naphthoyl)- 1000325-94-2 C17H12O3 27944.2 80.6
28.6236 Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- 2491-32-9 C14H12O2 225004.9 87.6
28.8054 dl-.alpha.-Tocopherol 10191-41-0 C29H50O2 80726.4 93.4

Page 239 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Sample Chromatogram
+ TIC Scan HAT_nHEXANE.D ()
Counts

x106

26.3561
4
3.9
3.8
3.7
2.8688

3.6
3.5
3.4
3.3
3.2
2.4339

3.1
3
2.9
2.8
2.7
2.6
2.5
2.4
2.3
2.2
2.1
2
1.9
1.8
1.7
1.6
1.5

25.7968
1.4
1.3
1.2
1.1
1
0.9
0.8
0.7
0.6
0.5
0.4
24.9100

0.3
27.1832

28.6236
25.5512

0.2
27.8823
21.2820

23.4199
22.0971

0.1
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
Acquisition Time (min)
Page 240 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.2028 Butyrolactone 1863851.6 99.2 96-48-0 C4H6O2
Component RT: 2.2028
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
Butyrolactone (NIST20.L)
Counts

x102 42.0
28.0
0.9
0.8
0.7
0.6
0.5
0.4
56.0 86.0
0.3
0.2
0.1 39.0
15.0 18.0 31.0 34.0 53.0 67.0 71.0 83.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.1542-2.2410 min, 9 scans) HAT_nHEXANE.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
85.1
0.2
0.1 87.1
84.1
0
75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Component RT: 2.2028 EIC Peaks
Counts

Counts

x105 Component x105 86.1

86.1 4 85.3
5
85.3 3.5 87.1
4 87.1 3 84.1
84.1 2.5 83.1
3
2
83.1
2 1.5
1
1
0.5
0 0
2.16 2.18 2.2 2.22 2.18 2.2 2.22
Acquisition Time (min) Acquisition Time (min)

Page 241 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.3344 2-Propenoic acid, 2-methyl- 10308728.0 95.6 79-41-4 C4H6O2
Component RT: 2.3344
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
2-Propenoic acid, 2-methyl- (NIST20.L)
Counts

x102 41.0
0.9
0.8
86.0
0.7
0.6 39.0
0.5
0.4
0.3
0.2 69.0
45.0
0.1 27.0 58.0
15.0 31.0 53.0 71.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.3125-2.5777 min, 27 scans) HAT_nHEXANE.D
Counts

x102 86.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 100 200 300 400 500 600 700 800 900 1000 1100
Mass-to-Charge (m/z)
Component RT: 2.3344 EIC Peaks
Counts

Counts

x106 Component x106 86.0

86.0 84.0
2.25 2
2 87.0 85.0
1.75
1.75 85.0 1.5 87.0
1.5 1.25
84.0
1.25
1
1
0.75 0.75
0.5 0.5
0.25 0.25
0 0
2.3 2.4 2.5 2.3 2.4 2.5
Acquisition Time (min) Acquisition Time (min)

Page 242 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.4201 Silane, trifluoromethyl- 2113587.7 53.0 373-74-0 CH3F3Si
Component RT: 2.4201
Counts

x102 85.3
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.1
0
-10 -5 0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
Silane, trifluoromethyl- (NIST20.L)
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4
81.0
0.3
0.2 47.0
100.0
0.1 15.0 33.0 66.0
2.0 19.0 28.0 40.0 44.0 52.0 60.0
0
-10 -5 0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
+ Scan (2.3431-2.4757 min, 13 scans) HAT_nHEXANE.D
Counts

x102 86.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 100 200 300 400 500 600 700 800 900 1000 1100
Mass-to-Charge (m/z)
Component RT: 2.4201 EIC Peaks
Counts

Counts

x105 Component x105 85.3

5 85.3 4.5 81.1
81.1 4 80.1
4 3.5
80.1 943.3
3
3 964.1 964.1
2.5
2 943.3 2
1.5
1 1
0.5
0 0
2.4 2.45 2.4 2.45
Acquisition Time (min) Acquisition Time (min)

Page 243 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.4339 Acetaldehyde, dimethylhydrazone 6977602.4 89.7 7422-90-4 C4H10N2
Component RT: 2.4339
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.1 88.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
Acetaldehyde, dimethylhydrazone (NIST20.L)
Counts

x102 86.0
44.0
0.9
0.8 42.0
0.7
0.6
0.5
0.4 30.0
0.3 71.0
0.2
0.1 56.0
83.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.3431-2.4757 min, 13 scans) HAT_nHEXANE.D
Counts

x102 86.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 100 200 300 400 500 600 700 800 900 1000 1100
Mass-to-Charge (m/z)
Component RT: 2.4339 EIC Peaks
Counts

Counts

x106 Component x106 86.1

2.5 86.1 85.3

2
85.3 81.1
2 1.75
81.1 1.5 88.1
1.5 88.1 1.25 80.1
80.1 1
1 0.75
0.5 0.5
0.25
0 0
2.4 2.45 2.5 2.4 2.45
Acquisition Time (min) Acquisition Time (min)

Page 244 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.4372 .beta.-BERGAMOTENE 21449.7 53.5 1000425-19-8 C15H24
Component RT: 2.4372
Counts

x102 88.1
0.9
0.8
91.1
0.7
0.6
0.5 105.1
0.4 119.1
0.3 115.1 128.1
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
.beta.-BERGAMOTENE (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7 93.0
0.6 41.0
0.5
0.4 69.0
0.3 107.0
0.2 55.0 77.0
0.1 27.0 135.0 161.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (2.4349-2.4655 min, 4 scans) HAT_nHEXANE.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 100 200 300 400 500 600 700 800 900 1000 1100
Mass-to-Charge (m/z)
Component RT: 2.4372 EIC Peaks
Counts

Counts

x104 Component x103 88.1

88.1 91.1
1
91.1 3 105.1
0.8 105.1 2.5 119.1
0.6 119.1 2 93.1
93.1 1.5
0.4
1
0.2
0.5
0 0
2.45 2.5 2.55 2.6 2.45 2.5
Acquisition Time (min) Acquisition Time (min)

Page 245 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.4509 1,3,6,10-Dodecatetraene, 3,7,11- 9234.5 64.1 26560-14-5 C15H24
trimethyl-, (Z,E)-
Component RT: 2.4509
Counts

x102 91.1
0.9
0.8
0.7
0.6 105.1
0.5
119.1
0.4
128.1
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (Z,E)- (NIST20.L)
Counts

x102 41.0
0.9
0.8 93.0
0.7
0.6 119.0
0.5 69.0
0.4 55.0
79.0 107.0
0.3
27.0
0.2
0.1 133.0 161.0
147.0 189.0 204.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (2.4349-2.4655 min, 4 scans) HAT_nHEXANE.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 100 200 300 400 500 600 700 800 900 1000 1100
Mass-to-Charge (m/z)
Component RT: 2.4509 EIC Peaks
Counts

Counts

x103 Component x103 91.1

7 91.1 2.25 105.1
6 105.1 2 119.1
5 119.1 1.75 93.1
4 93.1 1.5 95.1
1.25
3 95.1
1
2
0.75
1 0.5
0
2.45 2.5 2.55 2.6 2.44 2.45 2.46
Acquisition Time (min) Acquisition Time (min)

Page 246 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.4575 3-Furoic acid, anhydride with 2389.8 74.5 1000374-89-7 C8H3F5O4
pentafluoropropionic acid
Component RT: 2.4575
Counts

x102 119.1
0.9 95.1
0.8
0.7
0.6 258.3
0.5
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
3-Furoic acid, anhydride with pentafluoropropionic acid (NIST20.L)
Counts

x102 95.0
0.9
0.8
0.7
0.6
0.5
0.4
258.0
0.3
39.0
0.2 119.0
69.0
0.1 111.0
18.0 29.0 50.0 83.0 128.0 147.0 173.0 201.0 230.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
+ Scan (2.4451-2.4757 min, 4 scans) HAT_nHEXANE.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
105.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320
Mass-to-Charge (m/z)
Component RT: 2.4575 EIC Peaks
Counts

Counts

x103 Component x102 119.1

2 119.1 93.1
1.75 95.1 7 95.1
1.5 6
93.1 258.3
1.25 5
258.3
1 4
0.75 3
0.5 2
0.25 1
0
0
2.45 2.5 2.55 2.6 2.45 2.46 2.47
Acquisition Time (min) Acquisition Time (min)

Page 247 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.5780 1-Penten-3-one 2738498.2 97.6 1629-58-9 C5H8O
Component RT: 2.5780
Counts

x102 84.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
1-Penten-3-one (NIST20.L)
Counts

x102 55.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 27.0
84.0
0.2 29.0
0.1 57.0
15.0 39.0 43.0 50.0 53.0 61.0 67.0 81.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.5369-2.7103 min, 18 scans) HAT_nHEXANE.D
Counts

x102 84.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
91.1 100.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
Component RT: 2.5780 EIC Peaks
Counts

Counts

x106 Component x106 84.0

84.0 83.0
1.4 1.2
83.0 85.0
1.2 1
85.0 81.0
1 0.8
0.8 81.0 82.0
0.6
0.6 82.0
0.4
0.4
0.2 0.2
0 0
2.55 2.6 2.65 2.7 2.55 2.6 2.65 2.7
Acquisition Time (min) Acquisition Time (min)

Page 248 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.8674 trans-4-Methoxy-3-buten-2-one 376429.5 80.2 51731-17-0 C5H8O2
Component RT: 2.8674
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 81.0 100.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110
Mass-to-Charge (m/z)
trans-4-Methoxy-3-buten-2-one (NIST20.L)
Counts

x102 85.0
0.9
0.8
0.7
0.6
0.5
0.4 43.0
0.3
0.2 29.0
15.0 31.0 71.0 100.0
0.1 39.0 53.0 59.0
66.0 83.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110
Mass-to-Charge (m/z)
+ Scan (2.8226-2.9858 min, 17 scans) HAT_nHEXANE.D
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 2.8674 EIC Peaks
Counts

Counts

x105 Component x105 85.0

85.0 1.8 81.0
2
81.0 1.6 80.0
1.75
1.4
1.5 80.0 100.0
1.2
1.25 100.0 1
1 0.8
0.75 0.6
0.5 0.4
0.25 0.2
0 0
2.85 2.9 2.95 2.85 2.9 2.95
Acquisition Time (min) Acquisition Time (min)

Page 249 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.8688 1-Penten-3-one 5237759.9 98.7 1629-58-9 C5H8O
Component RT: 2.8688
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
1-Penten-3-one (NIST20.L)
Counts

x102 55.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 27.0
84.0
0.2 29.0
0.1 57.0
15.0 39.0 43.0 50.0 53.0 61.0 67.0 81.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.8226-2.9450 min, 13 scans) HAT_nHEXANE.D
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 2.8688 EIC Peaks
Counts

Counts

x106 Component x106 84.1

84.1 2.25 85.3
2.5 85.3 2 83.1
83.1 1.75 86.1
2
1.5
86.1 1.25 81.1
1.5
81.1 1
1 0.75
0.5 0.5
0.25
0
3 3.2 3.4 2.85 2.875 2.9 2.925
Acquisition Time (min) Acquisition Time (min)

Page 250 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.2820 (S)-4-Ethyl-2-oxazolidone 69362.9 85.1 13896-06-5 C5H9NO2
Component RT: 21.2820
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 97.0 115.0
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
(S)-4-Ethyl-2-oxazolidone (NIST20.L)
Counts

x102 86.0
0.9
0.8
0.7 42.0
0.6
0.5
0.4
0.3
0.2 28.0 58.0
0.1 39.0 115.0
15.0 54.0 60.0 70.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (21.1724-21.3768 min, 20 scans) HAT_nHEXANE.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 97.0 112.9 132.1 143.9 157.0 253.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.2820 EIC Peaks
Counts

Counts

x104 Component x103 86.0

86.0 85.0
1.2 6
85.0 87.0
1 5
115.0 115.0
0.8 4
97.0 97.0
0.6 3
87.0
0.4 2
0.2 1
0 0
21.2 21.3 21.4 21.2 21.25 21.3 21.35
Acquisition Time (min) Acquisition Time (min)

Page 251 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0971 Pentanoic acid, 5-hydroxy-, 2,4-di-t- 15814.7 76.8 166273-38-7 C19H30O3
butylphenyl esters
Component RT: 22.0971
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
206.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl esters (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4 206.0
0.3
57.0
0.2
0.1 29.0 41.0 74.0 91.0 107.0 147.0 175.0 217.0 233.0 248.0 275.0 291.0 306.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (22.0433-22.2168 min, 18 scans) HAT_nHEXANE.D
Counts

x102 191.2
0.9
0.8
0.7
0.6
0.5
0.4
91.1
0.3
0.2 82.0 121.0 206.2
105.1 163.1
0.1 132.8 147.0 253.0 330.9 346.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 22.0971 EIC Peaks
Counts

Counts

x103 Component x103 191.0

7 191.0 192.0
5
6 192.0 206.0
5 206.0 4
4 3
3
2
2
1 1
0 0
22.1 22.15 22.2 22.1 22.15 22.2
Acquisition Time (min) Acquisition Time (min)

Page 252 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4199 4,5,6,6a-Tetrahydro-2(1H)-pentalenone 22244.5 80.6 72200-41-0 C8H10O
Component RT: 23.4199
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5 91.0 121.0
0.4
107.0
0.3
0.2
0.1
0
60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
4,5,6,6a-Tetrahydro-2(1H)-pentalenone (NIST20.L)
Counts

x102 122.0
0.9
0.8
94.0
0.7
0.6
79.0
0.5
0.4 66.0
0.3 77.0 107.0
0.2 91.0
0.1
0
60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
+ Scan (23.3777-23.4818 min, 11 scans) HAT_nHEXANE.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5 102.1
0.4 121.0
0.3 83.0
0.2 133.0
0.1 146.9 176.9 189.1 202.1
158.8
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 23.4199 EIC Peaks
Counts

Counts

x104 Component x103 93.0

94.0 94.0
0.8 2.5
93.0 91.0
0.7
0.6 91.0 2 121.0
0.5 121.0 122.0
1.5
0.4 122.0
0.3 1
0.2
0.5
0.1
0 0
23.4 23.45 23.5 23.4 23.45 23.5
Acquisition Time (min) Acquisition Time (min)

Page 253 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4199 2,4,6-Octatrienal 21475.0 80.8 17609-31-3 C8H10O
Component RT: 23.4199
Counts

x102 93.1
0.9
0.8
0.7
0.6
91.1
0.5
0.4 121.1
0.3 107.1
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
2,4,6-Octatrienal (NIST20.L)
Counts

x102 77.0
0.9
0.8 79.0 91.0
0.7
0.6
0.5
122.0
0.4
39.0
0.3 51.0 107.0
65.0
0.2
41.0 53.0
0.1 63.0 69.0 104.0
55.0 89.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (23.3900-23.4818 min, 10 scans) HAT_nHEXANE.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5 102.1
0.4 121.0
0.3 83.0
0.2 133.0
0.1 146.9 176.9 189.1 202.1
158.8
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 23.4199 EIC Peaks
Counts

Counts

x104 Component x103 93.1

93.1 94.1
0.8
94.1 2.5 91.1
0.7
0.6 91.1 2 121.1
0.5 121.1 122.1
1.5
0.4 122.1
0.3 1
0.2
0.5
0.1
0 0
23.4 23.45 23.5 23.4 23.45 23.5
Acquisition Time (min) Acquisition Time (min)

Page 254 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.7441 Pentadecanoic acid, 14-methyl-, methyl 96615.1 80.8 5129-60-2 C17H34O2
ester
Component RT: 24.7441
Counts

x102 87.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 143.1
227.2 270.3
0.2
97.1 129.1 239.3
0.1 115.1 171.1 185.2 199.1 213.2
157.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Pentadecanoic acid, 14-methyl-, methyl ester (NIST20.L)
Counts

x102 74.0
0.9
0.8 87.0
0.7
0.6
0.5 270.0
0.4 43.0 55.0
0.3 143.0
69.0 227.0
0.2
29.0 97.0 129.0 185.0 199.0
0.1 111.0 157.0 171.0 213.0 239.0
255.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.7163-24.7979 min, 9 scans) HAT_nHEXANE.D
Counts

x102 87.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 143.1 227.2 270.3
0.1 83.1 97.1 129.1 239.3
111.1 157.0 171.1 185.3 199.2 213.1 281.0
253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.7441 EIC Peaks
Counts

Counts

x104 Component x104 87.1

87.1 2 143.1
6
143.1 1.75 227.2
5
227.2 1.5 270.3
4 1.25
270.3 239.3
3 1
239.3
0.75
2
0.5
1 0.25
0 0
24.75 24.8 24.75 24.8
Acquisition Time (min) Acquisition Time (min)

Page 255 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9100 Adipic acid, 2,4-dimethylpent-3-yl 247412.8 58.6 1000349-77-9 C19H36O4
isohexyl ester
Component RT: 24.9100
Counts

x102 129.1
0.9 256.3
0.8
0.7
0.6 213.2
83.1
0.5 97.1
0.4 115.1 157.1 171.1 185.2
0.3
0.2 143.1 199.1 227.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Adipic acid, 2,4-dimethylpent-3-yl isohexyl ester (NIST20.L)
Counts

x102 129.0
0.9
0.8
0.7
0.6
0.5
57.0
0.4 43.0 213.0
0.3 85.0 111.0
0.2
101.0 147.0
0.1 69.0
29.0 157.0 171.0184.0197.0 227.0 285.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.8693-24.9509 min, 9 scans) HAT_nHEXANE.D
Counts

x102 256.3
0.9 129.1
0.8
85.1
0.7
0.6
213.2
0.5 171.1
0.4 97.1
185.2
115.1 157.1
0.3
143.1 227.2
0.2 199.1
0.1 91.0
165.1 207.0 239.2 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.9100 EIC Peaks
Counts

Counts

x105 Component x104 129.1

129.1 256.3
1.6 1.75
256.3 213.2
1.4 1.5
1.2 213.2 83.1
1.25
1 83.1 85.3
0.8 1
85.3
0.6 0.75
0.4 0.5
0.2 0.25
0 0
24.9 24.95 24.9 24.95
Acquisition Time (min) Acquisition Time (min)

Page 256 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.5512 Terephthalic acid, isobutyl butyl ester 49035.6 89.8 1000323-56-2 C16H22O4
Component RT: 25.5512
Counts

x102 205.1
0.9 167.0 223.1
0.8
0.7
149.1
0.6
0.5
0.4
0.3 104.1
0.2 121.1
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Terephthalic acid, isobutyl butyl ester (NIST20.L)
Counts

x102 205.0
0.9
0.8
0.7 223.0
0.6
0.5 167.0
0.4
56.0
0.3 149.0
0.2
104.0 121.0
0.1 29.0 41.0 65.0 76.0
93.0 177.0 235.0 263.0 278.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.5222-25.6141 min, 10 scans) HAT_nHEXANE.D
Counts

x102 223.1
205.1
0.9
0.8 149.1
0.7
167.0
0.6
0.5
0.4
0.3
0.2 85.1 104.0 121.0
0.1 132.9 281.1
177.0 193.1 253.1 327.1340.9 355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.5512 EIC Peaks
Counts

Counts

x104 Component x103 205.1

205.1 8 223.1
3
223.1 7 167.0
2.5
167.0 6 149.1
2 5
149.1 104.1
1.5 4
104.1
3
1
2
0.5 1
0 0
25.55 25.6 25.54 25.56 25.58 25.6
Acquisition Time (min) Acquisition Time (min)

Page 257 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7277 Methyl stearate 23045.8 64.5 112-61-8 C19H38O2
Component RT: 25.7277
Counts

x102 87.1
0.9
0.8
0.7
0.6
0.5
0.4 143.1 255.2 298.3
0.3
0.2 267.1
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Methyl stearate (NIST20.L)
Counts

x102 74.0
0.9
0.8 87.0
0.7
0.6
0.5
0.4 298.0
143.0 255.0
0.3 43.0 55.0
0.2 199.0
97.0 129.0 267.0
0.1 157.0 185.0 213.0 241.0
15.0 29.0 111.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (25.7059-25.7875 min, 9 scans) HAT_nHEXANE.D
Counts

x102 83.1
0.9 97.1
0.8
0.7
0.6
0.5 111.1
0.4
0.3
123.1 264.3
0.2
151.2 222.2 239.2
0.1 180.1 298.3
327.1 355.2 404.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.7277 EIC Peaks
Counts

Counts

x104 Component x103 87.1

1.6 87.1 143.1

1.4 298.3 7 298.3
1.2 6
255.2 255.2
1 5
143.1 267.1
0.8 4
267.1
0.6 3
0.4 2
0.2 1
0 0
25.8 25.9 25.72 25.74 25.76
Acquisition Time (min) Acquisition Time (min)

Page 258 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7968 9-Octadecenoic acid, (E)- 1736166.8 97.8 112-79-8 C18H34O2
Component RT: 25.7968
Counts

x102 83.1
0.9 97.1
0.8
0.7
0.6
0.5 111.1
0.4
0.3 264.3
123.1
0.2 137.1
151.1 165.1 180.2 222.2
0.1 193.1 207.0 235.1 282.1
256.3
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
9-Octadecenoic acid, (E)- (NIST20.L)
Counts

x102 55.0
0.9
0.8 69.0
83.0
0.7
97.0
0.6
0.5 43.0
0.4
0.3 111.0
0.2 123.0 264.0
137.0 151.0
0.1 165.0 180.0 193.0 207.0 222.0 235.0 282.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.7615-25.8589 min, 10 scans) HAT_nHEXANE.D
Counts

x102 97.1
83.1
0.9
0.8
0.7
0.6
0.5
0.4 110.1
0.3 264.3
0.2 125.1
0.1 152.1 180.2 222.2
239.3 282.3
341.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.7968 EIC Peaks
Counts

Counts

x106 Component x105 83.1

83.1 0.9 97.1
1 0.8
97.1 84.1
0.8 0.7
84.1 96.1
0.6
0.6 96.1 0.5 98.1
98.1 0.4
0.4 0.3
0.2 0.2
0.1
0
25.8 25.8
Acquisition Time (min) Acquisition Time (min)

Page 259 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8077 s-Triazolo[1,5-a]pyridine, 8-amino-2- 24425.7 52.9 31052-96-7 C12H10N4
phenyl-
Component RT: 25.8077
Counts

x102 80.1
0.9
130.0
0.8
0.7
0.6
0.5
0.4
0.3 210.1
0.2
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
s-Triazolo[1,5-a]pyridine, 8-amino-2-phenyl- (NIST20.L)
Counts

x102 210.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 53.0
0.1 80.0 105.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (25.7467-25.9099 min, 17 scans) HAT_nHEXANE.D
Counts

x102 97.1
83.1
0.9
0.8
0.7
0.6
0.5
0.4 110.1
0.3
125.1 264.3
0.2
0.1 152.1 180.2 222.2 239.3
282.3 341.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8077 EIC Peaks
Counts

Counts

x104 Component x103 80.1

80.1 130.0
1 5
130.0 210.1
0.8 210.1 4 211.2

0.6 211.2 3

0.4 2

0.2 1

0 0
25.8 25.85 25.9 25.8 25.85
Acquisition Time (min) Acquisition Time (min)

Page 260 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8791 D-Alanine, N-(2,5- 26483.3 70.6 1000347-80-2 C19H23F6NO3
ditrifluoromethylbenzoyl)-, heptyl ester
Component RT: 25.8791
Counts

x102 284.0
0.9 129.0
0.8
0.7
0.6 241.0
0.5
0.4
0.3
0.2
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, heptyl ester (NIST20.L)
Counts

x102 241.0 284.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 213.0
29.0 57.0 97.0 163.0 264.0 330.0
125.0 427.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
+ Scan (25.8598-25.9799 min, 11 scans) HAT_nHEXANE.D
Counts

x102 83.1
95.1
0.9
0.8
0.7 239.3
129.1
0.6
0.5
115.0
0.4 284.3
185.1 207.0
0.3
137.0 255.2
0.2
157.1 171.1 199.1 227.2
0.1 341.1 355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.8791 EIC Peaks
Counts

Counts

x104 Component x103 129.0

284.0 284.0
1 4.5
129.0 4 241.0
0.8 3.5
241.0 285.0
3
0.6 285.0
2.5
0.4 2
1.5
0.2 1
0.5
0 0
25.9 25.95 25.9 25.95
Acquisition Time (min) Acquisition Time (min)

Page 261 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.3561 Methyl octadeca-9-yn-11-trans-enoate 6410943.5 92.4 1000336-41-9 C19H32O2
Component RT: 26.3561
Counts

x102 80.1
150.2
0.9
0.8 93.1
0.7
0.6
0.5
0.4 107.1
0.3 121.1
0.2
135.1
0.1 164.1 193.1 207.0 221.2 241.2 256.3 278.2
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Methyl octadeca-9-yn-11-trans-enoate (NIST20.L)
Counts

x102 79.0
0.9
0.8
150.0
0.7
0.6
93.0
0.5
0.4 67.0
0.3 55.0
107.0 121.0
0.2 135.0
0.1 164.0
189.0 203.0 217.0 243.0 261.0 292.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (26.3095-26.4302 min, 12 scans) HAT_nHEXANE.D
Counts

x102 80.1 150.2

0.9
0.8
0.7 93.1
0.6
0.5
0.4 107.1
0.3
0.2 121.1
0.1
164.1 207.1 256.2 281.1 375.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.3561 EIC Peaks
Counts

Counts

x106 Component x105 80.1

3.5 80.1 150.2
3.5
3 150.2 93.1
3
2.5 93.1 91.1
2.5
2 91.1 81.1
2
1.5 81.1
1.5
1 1
0.5 0.5
0
26.35 26.4 26.35 26.4
Acquisition Time (min) Acquisition Time (min)

Page 262 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.4416 N-Butyl-2-(3'-chloro-[1,1'-biphenyl]-4- 33925.1 57.0 865264-29-5 C23H22ClN3
yl)imidazo[1,2-a]pyridin-3-amine
Component RT: 26.4416
Counts

x102 375.3
0.9
0.8 291.2
0.7
0.6
0.5
0.4
0.3
0.2 234.2 318.2
0.1 259.2
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420
Mass-to-Charge (m/z)
N-Butyl-2-(3'-chloro-[1,1'-biphenyl]-4-yl)imidazo[1,2-a]pyridin-3-amine (NIST20.L)
Counts

x102 78.0
0.9
0.8
0.7
0.6
291.0
0.5
0.4
0.3 318.0 375.0
0.2
0.1 51.0 151.0 177.0 213.0
29.0 92.0 127.0 238.0 256.0 304.0 332.0 358.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420
Mass-to-Charge (m/z)
+ Scan (26.3996-26.5017 min, 11 scans) HAT_nHEXANE.D
Counts

x102 80.1
0.9
0.8 91.1
0.7 150.1
0.6
0.5
0.4 121.1
0.3 107.1 207.1
0.2 133.1
0.1 164.1 281.0 375.3
189.1 239.1 327.0 355.0 411.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.4416 EIC Peaks
Counts

Counts

x104 Component x103 375.3

375.3 291.2
0.8
291.2 2.5 376.2
0.7
0.6 376.2 292.1
2
0.5 292.1 234.2
0.4 1.5
234.2
0.3 1
0.2
0.5
0.1
0 0
26.4 26.5 26.45 26.5
Acquisition Time (min) Acquisition Time (min)

Page 263 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.5385 6-Amino-1-ethyl-3H-pyrimidine-2,4- 29235.9 62.0 41862-09-3 C6H9N3O2
dione
Component RT: 26.5385
Counts

x102 155.0
0.9
0.8
0.7
0.6
0.5 97.0
0.4
0.3 127.0
0.2 139.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
6-Amino-1-ethyl-3H-pyrimidine-2,4-dione (NIST20.L)
Counts

x102 155.0
0.9
0.8
0.7 97.0
0.6
0.5
0.4 68.0
0.3
44.0 84.0 127.0
0.2 30.0 55.0 111.0
0.1 15.0 60.0 77.0 91.0 105.0 140.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (26.5119-26.5833 min, 8 scans) HAT_nHEXANE.D
Counts

x102 93.1
0.9
80.1 150.1
0.8
0.7
0.6
0.5 121.1
0.4
207.0
0.3 133.1
0.2 281.1
0.1 171.2 239.2
265.0 291.1 327.2 355.2 375.2 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.5385 EIC Peaks
Counts

Counts

x104 Component x103 155.0

1.4 155.0 6 97.0
1.2 97.0 96.0
5
1 96.0 127.0
4
0.8 127.0 139.0
0.6 139.0 3
0.4 2
0.2 1
0
26.5 26.55 26.52 26.54 26.56
Acquisition Time (min) Acquisition Time (min)

Page 264 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1150 1H-Imidazole, 1-(phenylmethyl)- 58380.2 59.3 4238-71-5 C10H10N2
Component RT: 27.1150
Counts

x102 91.0
0.9
0.8
0.7
159.0
0.6
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
1H-Imidazole, 1-(phenylmethyl)- (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
158.0
0.3
0.2 65.0
0.1 39.0 51.0
14.0 28.0 57.0 77.0 103.0 116.0 130.0 143.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (26.9709-27.3076 min, 34 scans) HAT_nHEXANE.D
Counts

x102 93.1 207.1

0.9
0.8 121.1
0.7 149.0
0.6
0.5 81.1
0.4 105.1
0.3 281.0
133.1 167.1 223.1 261.1
0.2 329.3
191.1 303.4 396.4 414.3
0.1 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.1150 EIC Peaks
Counts

Counts

x103 Component x103 91.0

91.0 159.0
5 3.5
159.0 213.0
3
4 158.0 158.0
2.5
3 213.0 2 397.0
397.0 1.5
2
1
1
0.5
0 0
27 27.1 27.2 27.3 27 27.1 27.2 27.3
Acquisition Time (min) Acquisition Time (min)

Page 265 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1238 Stigmast-7-en-3-ol, 152237.3 54.4 18525-35-4 C29H50O
(3.beta.,5.alpha.,24S)-
Component RT: 27.1238
Counts

x102 414.0
0.9
0.8
0.7
0.6 303.0 329.0 396.0
107.0 145.0
0.5
0.4 273.0 381.0
161.0 187.0 231.0
0.3
215.0
0.2
0.1 354.0
80.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Stigmast-7-en-3-ol, (3.beta.,5.alpha.,24S)- (NIST20.L)
Counts

x102 414.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 255.0
0.2 273.0 399.0
0.1 43.0 107.0 231.0
29.0 81.0 147.0 173.0 201.0 381.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
+ Scan (27.0322-27.3280 min, 30 scans) HAT_nHEXANE.D
Counts

x102 93.1 121.1

0.9
0.8 149.0 207.0
0.7
0.6
83.1
0.5
0.4 112.1
133.1
0.3 167.1 223.1 261.1 281.0
329.3
0.2 191.1 303.4 396.4 414.3
0.1 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.1238 EIC Peaks
Counts

Counts

x104 Component x103 414.0

2 414.0 145.0
1.75 329.0 3 303.0
1.5 303.0 2.5 329.0
1.25 2
396.0 396.0
1
145.0 1.5
0.75
1
0.5
0.25 0.5
0 0
27.1 27.2 27.3 27.1 27.2 27.3
Acquisition Time (min) Acquisition Time (min)

Page 266 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1832 Terephthalic acid, isobutyl 4-octyl ester 127422.0 91.2 1000323-73-1 C20H30O4
Component RT: 27.1832
Counts

x102 205.0
0.9
0.8 149.0
0.7 112.0
0.6
0.5 167.0
0.4 223.0
83.0
0.3 104.0 261.0
121.0
0.2
0.1 279.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Terephthalic acid, isobutyl 4-octyl ester (NIST20.L)
Counts

x102 205.0
0.9
0.8
0.7
0.6
0.5
0.4
149.0
0.3
112.0 223.0
0.2 167.0 261.0
57.0 70.0 104.0 121.0
0.1 83.0
29.0 41.0 93.0 279.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (27.1444-27.2464 min, 11 scans) HAT_nHEXANE.D
Counts

x102 93.1
149.0
0.9
0.8
0.7 205.1
0.6
0.5 112.1
83.1
0.4 223.1
167.1 261.1
0.3 135.0 281.0
0.2 414.4
191.1 303.3 329.3 396.4
0.1 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.1832 EIC Peaks
Counts

Counts

x104 Component x104 205.0

6 205.0 149.0

5 149.0 1 112.0
112.0 167.0
4 0.8
167.0 223.0
3 0.6
223.0
2 0.4

1 0.2
0 0
27.15 27.2 27.15 27.2
Acquisition Time (min) Acquisition Time (min)

Page 267 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.5441 Ethanone, 1-(4-hydroxyphenyl)-2- 115921.4 79.8 2491-32-9 C14H12O2
phenyl-
Component RT: 27.5441
Counts

x102 121.1
0.9
0.8
0.7
0.6
0.5
0.4 93.1
0.3
0.2
216.1
0.1
80.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
65.0
0.2 93.0
0.1
41.0 51.0 75.0 152.0 165.0 212.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (27.4913-27.8130 min, 32 scans) HAT_nHEXANE.D
Counts

x102 121.1
0.9
0.8
0.7
0.6
0.5
0.4 93.1 207.1
0.3
0.2 81.1 105.1 281.1
133.0
0.1 191.0 229.1 253.1 326.9 355.0 405.0 434.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 27.5441 EIC Peaks
Counts

Counts

x104 Component x104 121.1

121.1 93.1
1.8 1.2
1.6 93.1 91.1
1.4 1
91.1 122.1
1.2 0.8
1 122.1 216.1
0.8 216.1 0.6
0.6 0.4
0.4
0.2
0.2
0 0
27.5 27.6 27.7 27.5 27.6 27.7
Acquisition Time (min) Acquisition Time (min)

Page 268 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.8810 Sulfurous acid, cyclohexylmethyl 124667.6 77.7 1000309-22-5 C24H48O3S
heptadecyl ester
Component RT: 27.8810
Counts

x102 97.0
0.9
0.8
0.7
0.6 111.0
0.5 83.0
0.4
0.3
0.2
0.1 125.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
Sulfurous acid, cyclohexylmethyl heptadecyl ester (NIST20.L)
Counts

x102 97.0
0.9
0.8
0.7
0.6
0.5
0.4 55.0
0.3
0.2 43.0 71.0 83.0
0.1 29.0 111.0 125.0
48.0 141.0 155.0 169.0 239.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (27.7871-28.0626 min, 28 scans) HAT_nHEXANE.D
Counts

x102 121.1
0.9 83.1
0.8
0.7 97.1 207.1
0.6
0.5
0.4 111.1
0.3
147.0 281.0
0.2 253.0
0.1 167.0 190.9 239.3 267.1 341.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.8810 EIC Peaks
Counts

Counts

x104 Component x103 97.0

97.0 6 83.0
2
1.75 111.0 111.0
5
1.5 83.0 84.0
1.25 4
84.0 98.0
1 3
98.0
0.75
0.5 2
0.25 1
0
27.9 28 27.9 28
Acquisition Time (min) Acquisition Time (min)

Page 269 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.8823 Diaziridine, 3-cyclopropyl-1,2-diethyl- 127448.1 81.2 1000460-95-9 C8H16N2
Component RT: 27.8823
Counts

x102 97.1
0.9 83.1
0.8
0.7
0.6 111.1
0.5
0.4
0.3 125.1
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Diaziridine, 3-cyclopropyl-1,2-diethyl- (NIST20.L)
Counts

x102 111.0
0.9
0.8 27.0
41.0 68.0
0.7 56.0 82.0
0.6
0.5
0.4
0.3 15.0
30.0
0.2 97.0 125.0
0.1
140.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (27.8279-28.0014 min, 18 scans) HAT_nHEXANE.D
Counts

x102 83.1
0.9
0.8
0.7 97.1
121.1
0.6 207.1
0.5
111.1
0.4
0.3 147.0
0.2 281.1
190.9 253.0
0.1 165.0 227.2 341.0 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.8823 EIC Peaks
Counts

Counts

x104 Component x103 97.1

97.1 6 83.1
2
83.1 82.1
1.75 5
1.5 111.1 111.1
1.25 82.1 4 96.1
1 96.1 3
0.75
0.5 2
0.25 1
0
27.9 28 27.9 28
Acquisition Time (min) Acquisition Time (min)

Page 270 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.0026 Dicyclohexyl phthalate 5630.6 65.3 84-61-7 C20H26O4
Component RT: 28.0026
Counts

x102 149.1
0.9
0.8
0.7 167.0
0.6
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Dicyclohexyl phthalate (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
167.0
0.3
0.2
0.1 55.0 67.0 83.0 93.0 104.0 249.0
29.0 41.0 122.0 231.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (27.9708-28.0320 min, 7 scans) HAT_nHEXANE.D
Counts

x102 121.1
0.9
0.8
0.7 207.1
0.6 83.1
0.5
0.4
281.0
0.3 133.0
0.2
167.0 190.9 253.0
0.1 341.1 405.1 429.1
225.0 315.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.0026 EIC Peaks
Counts

Counts

x103 Component x103 149.1

149.1 1.8 167.0
2.25
2 167.0 1.6 346.0
1.4
1.75 346.0
1.5 1.2
1.25 1
1 0.8
0.75 0.6
0.5 0.4
0.25 0.2
0 0
28 28.05 27.98 28 28.02 28.04
Acquisition Time (min) Acquisition Time (min)

Page 271 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.1101 4-Methoxyphenylethylamine, 23637.3 57.1 1010071-78-2 C12H12F5NO2
pentafluoropropionyl
Component RT: 28.1101
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 134.0
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
4-Methoxyphenylethylamine, pentafluoropropionyl (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7 134.0
0.6
0.5
0.4
0.3
0.2
0.1 77.0 91.0 297.0
51.0 65.0 103.0 176.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (27.9810-28.2156 min, 24 scans) HAT_nHEXANE.D
Counts

x102 121.1
0.9
0.8
0.7
207.0
0.6 93.1
0.5 281.0
0.4 105.0
0.3 83.1 133.0
0.2 149.0
0.1 167.0 191.1 218.3 253.0
341.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 28.1101 EIC Peaks
Counts

Counts

x103 Component x103 121.0

121.0 134.0
4 6
3.5 134.0 405.0
3 5
405.0
2.5 4
2 3
1.5
2
1
0.5 1
0 0
28 28.1 28 28.1
Acquisition Time (min) Acquisition Time (min)

Page 272 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.3762 1,2-Benzenediol, O-(1-naphthoyl)- 27944.2 80.6 1000325-94-2 C17H12O3
Component RT: 28.3762
Counts

x102 155.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 126.0
0.2 113.0
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290
Mass-to-Charge (m/z)
1,2-Benzenediol, O-(1-naphthoyl)- (NIST20.L)
Counts

x102 155.0
0.9
0.8
0.7
0.6
0.5
0.4 127.0
0.3
0.2
0.1
51.0 63.0 77.0 101.0 264.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290
Mass-to-Charge (m/z)
+ Scan (28.3197-28.4707 min, 15 scans) HAT_nHEXANE.D
Counts

x102 121.1
0.9
0.8
0.7
0.6 207.1
0.5 93.1
0.4
105.1 155.1
0.3 81.0
281.1
0.2 135.0
0.1 173.1 191.0 218.2 253.1 326.9 355.0 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.3762 EIC Peaks
Counts

Counts

x104 Component x103 155.0

155.0 126.0
1
126.0 5 127.0
0.8 127.0 113.0
4
0.6 113.0 154.0
3
154.0
0.4
2
0.2 1
0
28.35 28.4 28.45 28.35 28.4 28.45
Acquisition Time (min) Acquisition Time (min)

Page 273 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.6236 Ethanone, 1-(4-hydroxyphenyl)-2- 225004.9 87.6 2491-32-9 C14H12O2
phenyl-
Component RT: 28.6236
Counts

x102 121.1
0.9
0.8
0.7
0.6
0.5
0.4 93.1
0.3
0.2
0.1 107.1 202.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Ethanone, 1-(4-hydroxyphenyl)-2-phenyl- (NIST20.L)
Counts

x102 121.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
65.0
0.2 93.0
0.1
41.0 51.0 75.0 152.0 165.0 212.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (28.5438-28.7767 min, 23 scans) HAT_nHEXANE.D
Counts

x102 121.1
0.9
0.8
0.7
0.6
0.5 93.1
0.4
0.3
0.2 207.0
81.1 105.1
0.1 133.0 165.1 219.1 253.0 281.1 430.4
191.0 327.0 355.0 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.6236 EIC Peaks
Counts

Counts

x104 Component x104 121.1

121.1 93.1
3.5 2.5
93.1 91.1
3 2
122.1 122.1
2.5
91.1 1.5 94.1
2
1.5 94.1
1
1
0.5 0.5
0
28.6 28.7 28.6 28.7
Acquisition Time (min) Acquisition Time (min)

Page 274 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.8054 dl-.alpha.-Tocopherol 80726.4 93.4 10191-41-0 C29H50O2
Component RT: 28.8054
Counts

x102 165.1
0.9
0.8 430.4
0.7
0.6
0.5
0.4
0.3
0.2 205.1
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
dl-.alpha.-Tocopherol (NIST20.L)
Counts

x102 165.0
0.9 430.0
0.8
0.7
0.6
0.5
0.4
43.0
0.3
0.2 57.0
0.1 69.0 91.0 205.0
27.0 136.0 177.0 302.0
218.0 344.0 372.0 415.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
+ Scan (28.7665-28.8685 min, 11 scans) HAT_nHEXANE.D
Counts

x102 165.1
0.9
0.8
0.7
0.6
121.1
0.5 93.1 207.0
0.4 430.4
0.3
0.2 105.1
81.1 133.0 281.0
0.1 191.0 253.0
331.0 355.1 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 28.8054 EIC Peaks
Counts

Counts

x104 Component x103 165.1

1.6 165.1 430.4
6
1.4 430.4 164.1
1.2 5
164.1 431.4
1 4
431.4 205.1
0.8
205.1 3
0.6
0.4 2
0.2 1
0
28.8 28.9 28.8 28.85
Acquisition Time (min) Acquisition Time (min)
File Name LH1.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Sample Name Sample Type Sample
Method Path Name Method Version
Acq. Method File CHIET THUC VAT_CHUAN_1 Acq. Method Path D:\MassHunter\GCMS\1\methods\THAY HA_CHIET MAU
THUC VAT\
Page 275 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
File Name LH1.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Acq. Date-Time 10/20/2023 1:14:42 PM Acq. Operator
Instrument Name GCMS-PAL-EI Dil. 1

Component RT Compound Name CAS# Formula Component Match Factor Estimated

Area Conc.
2.3611 2-Propenoic acid, 2-methyl- 79-41-4 C4H6O2 907621.4 98.1
20.7486 Borane, ethyldipropyl- 1116-52-5 C8H19B 8606.5 52.1
25.8006 Isoparvifuran 78134-83-5 C16H14O3 95292.7 77.7
25.8080 1,3,5-Triazine, 2-methoxy-4,6-bis[2-(4- 1000295-78-1 C16H29N7O3 1478.1 59.5
morpholino)ethylamino]-
26.3341 (3E,5Z)-1,3,5-Undecatriene 51447-08-6 C11H18 41689.3 89.7
27.0847 Isophthalic acid, 4-methoxyphenyl nonyl ester 1000344-48-3 C24H30O5 5799.7 61.6
27.1080 Adipic acid, ethyl 3-methyl-4-chlorophenyl ester 1000324-36-8 C15H19ClO4 19526.1 57.2
27.1080 Adipic acid, 2-chloro-5-methylphenyl ethyl ester 1010353-95-6 C15H19ClO4 21721.8 59.4
27.1341 1H-1,2,4-Triazol-5-amine, 1-(2-furanylcarbonyl)-3-(3- 1000319-99-7 C12H9N5O2 103815.9 62.3
pyridinyl)-
27.1732 1H-Indole-3-ethanol, 5-methoxy- 712-09-4 C11H13NO2 51682.6 59.1
27.1859 Benzenesulphonamide, 4-methyl-N-benzyl-N-propyl- 1000446-48-2 C17H21NO2S 20904.8 57.0
27.2191 Xanthen-9-one, 1,8-dihydroxy-3,5-dimethoxy- 521-65-3 C15H12O6 2096.2 51.4
27.4113 5-[2-[p-Chlorobenzyl]-1-pyrrolidinyl]-2- 1000251-02-0 C18H16ClN3O2 3769.8 58.5
nitrobenzonitrile
28.1458 Glycine, N-(4-ethylbenzoyl)-, pentyl ester 1000314-51-6 C16H23NO3 4571.0 69.4
28.2240 l-Valine, n-pentafluoropropionyl-, isobutyl ester 1000320-88-0 C12H18F5NO3 90254.0 73.6
28.4609 1,2,3,4,6,7,8,9-Octahydrodipyrido[1,2-a:4,3- 111303-60-7 C11H15N3O 121919.2 60.9
d]pyrimidin-11-one
28.6235 4-Fluoro-N-(propan-2-yl)benzene-1-sulfonamide 515-47-9 C9H12FNO2S 155278.8 54.4
28.6446 .alpha.-Santalyl palmitate 1000465-97-2 C31H54O2 731631.5 82.3
28.6532 4,5-Dihydro-N-(O-tolyl)-3-furamide 65038-88-2 C12H13NO2 274611.8 66.4

Page 276 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Sample Chromatogram
+ TIC Scan LH1.D ()
Counts

x105

2.3611
5.8
5.7
5.6
5.5
5.4
5.3
5.2
5.1
5
4.9
4.8
4.7
4.6
4.5
4.4
4.3
4.2
4.1
4
3.9
3.8
3.7
3.6
3.5
3.4
3.3
3.2
3.1
3
2.9
2.8
2.7
2.6
2.5
2.4
2.3
2.2
2.1
2
1.9
1.8
1.7
1.6
1.5
1.4
1.3
1.2
1.1
1
0.9
28.6446

0.8
0.7
0.6
26.3341

0.5
0.4
27.1341
25.8006

0.3
20.7486

0.2
0.1
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
Acquisition Time (min)
Page 277 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.3611 2-Propenoic acid, 2-methyl- 907621.4 98.1 79-41-4 C4H6O2
Component RT: 2.3611
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
2-Propenoic acid, 2-methyl- (NIST20.L)
Counts

x102 41.0
0.9
0.8
86.0
0.7
0.6 39.0
0.5
0.4
0.3
0.2 69.0
45.0
0.1 27.0 58.0
15.0 31.0 53.0 71.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.3227-2.4350 min, 12 scans) LH1.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 2.3611 EIC Peaks
Counts

Counts

x105 Component x105 86.1

5 86.1 87.1
87.1 4 85.1
4 3.5
85.1 84.0
3
3 84.0 2.5 88.2
2 88.2 2
1.5
1 1
0.5
0 0
2.35 2.4 2.34 2.36 2.38 2.4 2.42
Acquisition Time (min) Acquisition Time (min)

Page 278 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.7486 Borane, ethyldipropyl- 8606.5 52.1 1116-52-5 C8H19B
Component RT: 20.7486
Counts

x102 83.1 97.0

0.9
0.8
0.7
0.6
0.5
0.4
91.0
0.3
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140
Mass-to-Charge (m/z)
Borane, ethyldipropyl- (NIST20.L)
Counts

x102 41.0
0.9
0.8
0.7
0.6
0.5
0.4
27.0 83.0
0.3 97.0
0.2 55.0
0.1
2.0 13.0 67.0 126.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140
Mass-to-Charge (m/z)
+ Scan (20.7171-20.8294 min, 11 scans) LH1.D
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5
0.4 91.0 97.0 111.0
0.3
196.2
0.2 121.1
107.0 132.9
0.1
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Component RT: 20.7486 EIC Peaks
Counts

Counts

x103 Component x102 83.1

83.1 97.0
2 7
1.75 97.0 196.0
6
1.5 196.0 5 91.0
1.25 91.0 4
1
3
0.75
0.5 2
0.25 1
0 0
20.7 20.8 20.75 20.8
Acquisition Time (min) Acquisition Time (min)

Page 279 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8006 Isoparvifuran 95292.7 77.7 78134-83-5 C16H14O3
Component RT: 25.8006
Counts

x102 239.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 255.0
0.2
194.0
0.1 113.0
100.0 154.0
0
100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Isoparvifuran (NIST20.L)
Counts

x102 239.0
0.9
254.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 115.0 127.0 139.0 165.0 211.0
155.0
0
100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (25.7978-25.8182 min, 1 scans) LH1.D
Counts

x102 239.2
0.9
0.8
0.7
0.6 255.2
0.5 121.1 207.0
81.0
0.4 281.0
0.3 85.2 95.0
109.0
0.2 133.0
148.9 171.0 193.2 267.1
0.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310
Mass-to-Charge (m/z)
Component RT: 25.8006 EIC Peaks
Counts

Counts

x103 Component x103 239.0

239.0 255.0
6 2.5
255.0 254.0
5 2
254.0 240.0
4 240.0 1.5 194.0
3 194.0
1
2
1 0.5

0 0
25.8 26 26.2 25.8 26 26.2
Acquisition Time (min) Acquisition Time (min)

Page 280 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8080 1,3,5-Triazine, 2-methoxy-4,6-bis[2-(4- 1478.1 59.5 1000295-78-1 C16H29N7O3
morpholino)ethylamino]-
Component RT: 25.8080
Counts

x102 255.0
0.9
0.8
0.7
0.6
0.5
0.4 113.0 194.0
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
1,3,5-Triazine, 2-methoxy-4,6-bis[2-(4-morpholino)ethylamino]- (NIST20.L)
Counts

x102 100.0
0.9
0.8
0.7
0.6
0.5
0.4 255.0
0.3
0.2 113.0
56.0
0.1 42.0 70.0 168.0
83.0 125.0 142.0 194.0 225.0 267.0 307.0 337.0 367.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
+ Scan (25.7978-25.8182 min, 1 scans) LH1.D
Counts

x102 239.2
0.9
0.8
0.7
0.6 255.2
0.5 121.1 207.0
81.0
0.4 281.0
0.3 85.2 95.0
109.0
0.2 133.0
148.9 171.0 193.2 267.1
0.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310
Mass-to-Charge (m/z)
Component RT: 25.8080 EIC Peaks
Counts

Counts

x103 Component x103 255.0

2 255.0 1.4 194.0
1.75 113.0 1.2 113.0
1.5 194.0 1 100.0
1.25
100.0 0.8
1
0.6
0.75
0.5 0.4
0.25 0.2
0 0
25.8 25.9 25.8 25.81
Acquisition Time (min) Acquisition Time (min)

Page 281 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.3341 (3E,5Z)-1,3,5-Undecatriene 41689.3 89.7 51447-08-6 C11H18
Component RT: 26.3341
Counts

x102 80.1
0.9
0.8 150.1
0.7
93.0
0.6
0.5
0.4
0.3 107.1
0.2
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
(3E,5Z)-1,3,5-Undecatriene (NIST20.L)
Counts

x102 79.0
0.9
0.8
0.7
0.6
0.5
0.4
91.0
0.3 41.0 150.0
0.2 67.0
0.1 53.0 107.0 115.0 121.0 135.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (26.2977-26.4711 min, 17 scans) LH1.D
Counts

x102 91.1
0.9
0.8 207.0
0.7 121.1
0.6 80.0
150.1
0.5
0.4 105.0
0.3 281.0
133.1
0.2 252.9
0.1 177.0 327.0 355.1 405.0 429.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.3341 EIC Peaks
Counts

Counts

x104 Component x103 80.1

80.1 5 93.0
2
1.75 150.1 91.0
4
1.5 93.0 150.1
1.25 91.0 3 81.1
1
81.1 2
0.75
0.5 1
0.25
0 0
26.35 26.4 26.45 26.35 26.4 26.45
Acquisition Time (min) Acquisition Time (min)

Page 282 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.0847 Isophthalic acid, 4-methoxyphenyl 5799.7 61.6 1000344-48-3 C24H30O5
nonyl ester
Component RT: 27.0847
Counts

x102 275.3
0.9
0.8
0.7
0.6
0.5 398.5
0.4
0.3
0.2
0.1
198.2
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Isophthalic acid, 4-methoxyphenyl nonyl ester (NIST20.L)
Counts

x102 275.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 398.0
149.0
0.1 69.0 104.0 255.0
41.0 162.0 199.0 227.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
+ Scan (27.0730-27.1955 min, 13 scans) LH1.D
Counts

x102 207.0
0.9
0.8 121.1
91.1
0.7
0.6 163.1
0.5 105.1 145.1 414.4
0.4 135.1 281.0
303.3 381.3
0.3 255.2
173.1 329.2
0.2 191.2 231.1
0.1 315.1 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.0847 EIC Peaks
Counts

Counts

x103 Component x102 275.3

1 275.3 5 398.5
398.5 198.2
0.8 4
198.2
0.6 3

0.4 2

0.2 1

0 0
27.1 27.15 27.2 27.1 27.15 27.2
Acquisition Time (min) Acquisition Time (min)

Page 283 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1080 Adipic acid, ethyl 3-methyl-4- 19526.1 57.2 1000324-36-8 C15H19ClO4
chlorophenyl ester
Component RT: 27.1080
Counts

x102 157.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 142.1
111.2
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Adipic acid, ethyl 3-methyl-4-chlorophenyl ester (NIST20.L)
Counts

x102 111.0
157.0
0.9
0.8
0.7 142.0
0.6
0.5
0.4
0.3
0.2 253.0
0.1 55.0 83.0 101.0 129.0
29.0 41.0 71.0 89.0 169.0 207.0 225.0 298.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (26.9506-27.5423 min, 59 scans) LH1.D
Counts

x102 207.0
0.9
0.8
0.7
121.1
0.6
0.5
91.0
0.4
81.1
0.3 145.1
133.0 163.1 281.0 414.4
0.2 255.2
173.1 191.0 303.3 329.3 396.4
0.1 231.1 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.1080 EIC Peaks
Counts

Counts

x103 Component x103 157.0

157.0 111.2
0.9
1.6
142.1 0.8 142.1
1.4
111.2 0.7
1.2 0.6
1 0.5
0.8 0.4
0.6 0.3
0.4 0.2
0.2 0.1
0 0
27 27.2 27.4 27 27.2 27.4
Acquisition Time (min) Acquisition Time (min)

Page 284 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1080 Adipic acid, 2-chloro-5-methylphenyl 21721.8 59.4 1010353-95-6 C15H19ClO4
ethyl ester
Component RT: 27.1080
Counts

x102 157.0
0.9
0.8
0.7
0.6
0.5
111.0
0.4
0.3 142.0
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
Adipic acid, 2-chloro-5-methylphenyl ethyl ester (NIST20.L)
Counts

x102 111.0
0.9
0.8
157.0
0.7
0.6
0.5
0.4 142.0
55.0
0.3
0.2 83.0 101.0
0.1 29.0 129.0 253.0
41.0 68.0 89.0 225.0
135.0 169.0 183.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
+ Scan (26.9506-27.5423 min, 59 scans) LH1.D
Counts

x102 207.0
0.9
0.8
0.7
121.1
0.6
0.5
91.0
0.4
81.1
0.3 145.1
133.0 163.1 281.0 414.4
0.2 255.2
173.1 191.0 303.3 329.3 396.4
0.1 231.1 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.1080 EIC Peaks
Counts

Counts

x103 Component x103 157.0

1.8 157.0 111.0
0.9
1.6 111.0 0.8 142.0
1.4 0.7
142.0
1.2 0.6
1 0.5
0.8 0.4
0.6 0.3
0.4 0.2
0.2 0.1
0 0
27 27.2 27.4 27 27.2 27.4
Acquisition Time (min) Acquisition Time (min)

Page 285 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1341 1H-1,2,4-Triazol-5-amine, 1-(2- 103815.9 62.3 1000319-99-7 C12H9N5O2
furanylcarbonyl)-3-(3-pyridinyl)-
Component RT: 27.1341
Counts

x102 105.0
0.9 255.2
0.8 81.1 95.1
0.7 135.1
0.6
0.5
0.4
127.9
0.3 214.2
0.2
0.1 172.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
1H-1,2,4-Triazol-5-amine, 1-(2-furanylcarbonyl)-3-(3-pyridinyl)- (NIST20.L)
Counts

x102 95.0
0.9
0.8
0.7
0.6
0.5
0.4 255.0
0.3
39.0
0.2 105.0
51.0 78.0
0.1 67.0
33.0 112.0 132.0 171.0 183.0 199.0 227.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
+ Scan (27.0016-27.5423 min, 53 scans) LH1.D
Counts

x102 207.0
0.9
0.8
0.7 121.1
0.6
0.5 91.0
0.4 81.1 105.0
145.1
0.3 163.1 281.0 414.4
133.0
0.2 255.2 329.3 396.4
173.1 191.0 303.3
0.1 231.1 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.1341 EIC Peaks
Counts

Counts

x104 Component x103 105.0

105.0 95.1
1 255.2 2.5 81.1
0.8 95.1 2 135.1

0.6 81.1 255.2

1.5
135.1
0.4 1
0.2 0.5

0 0
27.2 27.4 27.2 27.4
Acquisition Time (min) Acquisition Time (min)

Page 286 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1732 1H-Indole-3-ethanol, 5-methoxy- 51682.6 59.1 712-09-4 C11H13NO2
Component RT: 27.1732
Counts

x102 160.0
0.9
0.8
125.0
0.7
0.6
0.5 191.0
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
1H-Indole-3-ethanol, 5-methoxy- (NIST20.L)
Counts

x102 160.0
0.9
0.8
0.7
0.6
0.5
0.4 191.0
0.3
0.2
145.0
0.1 117.0
39.0 63.0 80.0 102.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (27.1547-27.1853 min, 4 scans) LH1.D
Counts

x102 207.0
0.9
0.8 105.1
0.7 414.4
0.6
0.5 121.1
0.4
81.1 145.1
0.3 329.3
0.2
173.2 255.2 273.2 303.3 396.4
187.0 229.2
0.1 355.2
313.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.1732 EIC Peaks
Counts

Counts

x103 Component x103 161.0

4.5 160.0 191.0
1.4
4 161.0 160.0
1.2
3.5
125.0 1 330.0
3
2.5 191.0 0.8 125.0
2 330.0 0.6
1.5
0.4
1
0.5 0.2
0 0
27 27.2 27.4 27 27.1 27.2 27.3 27.4
Acquisition Time (min) Acquisition Time (min)

Page 287 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1859 Benzenesulphonamide, 4-methyl-N- 20904.8 57.0 1000446-48-2 C17H21NO2S
benzyl-N-propyl-
Component RT: 27.1859
Counts

x102 91.0
0.9
0.8
0.7
0.6 118.0
0.5 274.2
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Benzenesulphonamide, 4-methyl-N-benzyl-N-propyl- (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 274.0
0.1 65.0
27.0 41.0 77.0 118.0 148.0 165.0 184.0 212.0 303.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (27.0730-27.2159 min, 14 scans) LH1.D
Counts

x102 207.0
0.9
0.8 121.1
91.1
0.7
0.6 163.1
0.5 105.1 414.4
145.1
0.4 135.1 281.0
303.3 381.3
0.3 255.2
173.1 329.3
0.2 191.2 231.1
0.1 315.1 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.1859 EIC Peaks
Counts

Counts

x103 Component x103 91.0

91.0 129.0
3.5
2.5
3 118.0 118.0
2.5 129.0 2 124.0
2 124.0 1.5 274.2
1.5 274.2
1
1
0.5
0.5
0 0
27.1 27.2 27.3 27.1 27.15 27.2
Acquisition Time (min) Acquisition Time (min)

Page 288 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.2191 Xanthen-9-one, 1,8-dihydroxy-3,5- 2096.2 51.4 521-65-3 C15H12O6
dimethoxy-
Component RT: 27.2191
Counts

x102 273.2
0.9
0.8
0.7
0.6
0.5
186.0
0.4
0.3 288.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Xanthen-9-one, 1,8-dihydroxy-3,5-dimethoxy- (NIST20.L)
Counts

x102 273.0
0.9
0.8
0.7
0.6
0.5
0.4 288.0
0.3
0.2
0.1 230.0
26.0 39.0 51.0 69.0 91.0 105.0 123.0 144.0 173.0 202.0 245.0 259.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (27.2057-27.2363 min, 3 scans) LH1.D
Counts

x102 207.0
0.9 121.1
0.8
93.0
0.7
0.6 135.1 329.3
0.5 81.1 105.1
145.1 281.0
0.4 414.4
0.3 255.2 303.1 396.4
191.0
0.2 381.3
231.2 341.0
0.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.2191 EIC Peaks
Counts

Counts

x103 Component x103 273.2

273.2 186.0
1.6 0.9
1.4 186.0 0.8 288.3
1.2 288.3 0.7 403.1
0.6
1 403.1
0.5
0.8
0.4
0.6 0.3
0.4 0.2
0.2 0.1
0 0
27.1 27.2 27.21 27.22 27.23
Acquisition Time (min) Acquisition Time (min)

Page 289 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.4113 5-[2-[p-Chlorobenzyl]-1-pyrrolidinyl]-2- 3769.8 58.5 1000251-02-0 C18H16ClN3O2
nitrobenzonitrile
Component RT: 27.4113
Counts

x102 216.0
0.9
0.8
0.7 234.1
0.6
0.5
0.4
170.2
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
5-[2-[p-Chlorobenzyl]-1-pyrrolidinyl]-2-nitrobenzonitrile (NIST20.L)
Counts

x102 216.0
0.9
0.8
0.7
0.6
0.5
0.4 170.0
0.3
0.2
0.1 101.0 125.0 142.0157.0
41.0 63.0 75.0 186.0 341.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
+ Scan (27.3995-27.4301 min, 4 scans) LH1.D
Counts

x102 207.1
0.9
0.8
0.7 121.1
0.6
0.5 93.1
0.4
0.3 281.0
0.2 81.0 107.1 133.0 161.0 193.0 233.1 253.0
0.1 329.1 396.3 414.4
303.4 355.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.4113 EIC Peaks
Counts

Counts

x102 Component x102 216.0

216.0 234.1
7 3
234.1 170.2
6
170.2 2.5
5
2
4
1.5
3
2 1
1 0.5
0 0
27.4 27.45 27.4 27.45
Acquisition Time (min) Acquisition Time (min)

Page 290 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.1458 Glycine, N-(4-ethylbenzoyl)-, pentyl 4571.0 69.4 1000314-51-6 C16H23NO3
ester
Component RT: 28.1458
Counts

x102 133.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 277.0
0.1 220.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Glycine, N-(4-ethylbenzoyl)-, pentyl ester (NIST20.L)
Counts

x102 133.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 162.0 277.0
27.0 43.0 77.0 90.0 105.0 189.0 208.0
63.0 118.0 235.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (28.1341-28.1749 min, 5 scans) LH1.D
Counts

x102 133.0
0.9 207.0
0.8 91.1 218.2 281.0
0.7
0.6 121.0
0.5
105.1
0.4 81.1
0.3 191.0
149.0
0.2 177.0 253.0
0.1 327.1 355.0 404.9 426.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.1458 EIC Peaks
Counts

Counts

x103 Component x103 133.0

133.0 2.5 134.0
3
134.0 277.0
2.5 2
277.0 220.0
2 220.0 1.5
1.5
1
1
0.5 0.5

0 0
28.1 28.2 28.3 28.14 28.15 28.16 28.17
Acquisition Time (min) Acquisition Time (min)

Page 291 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.2240 l-Valine, n-pentafluoropropionyl-, 90254.0 73.6 1000320-88-0 C12H18F5NO3
isobutyl ester
Component RT: 28.2240
Counts

x102 218.2
0.9
0.8
0.7
0.6
0.5
0.4 203.2
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
l-Valine, n-pentafluoropropionyl-, isobutyl ester (NIST20.L)
Counts

x102 218.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 55.0
0.2 203.0
0.1 29.0 41.0 119.0 164.0
70.0 82.0 100.0 147.0 246.0 264.0 277.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (28.1341-28.4095 min, 28 scans) LH1.D
Counts

x102 207.1
0.9
0.8
0.7
0.6 91.0 121.1
0.5 133.1 218.2
0.4 105.1
147.0 281.1
0.3 81.1
0.2 189.2
161.1 253.0
0.1 327.0 355.0 411.3
239.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.2240 EIC Peaks
Counts

Counts

x103 Component x103 218.2

218.2 203.2
7 4
203.2 219.1
6 3.5
219.1 3
5
2.5
4
2
3 1.5
2 1
1 0.5
0 0
28.2 28.4 28.6 28.2 28.4 28.6
Acquisition Time (min) Acquisition Time (min)

Page 292 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.4609 1,2,3,4,6,7,8,9-Octahydrodipyrido[1,2- 121919.2 60.9 111303-60-7 C11H15N3O
a:4,3-d]pyrimidin-11-one
Component RT: 28.4609
Counts

x102 189.1
0.9 177.1 205.1
0.8
0.7
0.6 148.0
0.5
0.4
0.3
0.2
0.1 90.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
1,2,3,4,6,7,8,9-Octahydrodipyrido[1,2-a:4,3-d]pyrimidin-11-one (NIST20.L)
Counts

x102 204.0
0.9
0.8
0.7
0.6 176.0
0.5
0.4
0.3
0.2
55.0
0.1 17.0 82.0 123.0 148.0 190.0
30.0 39.0 63.0 93.0 109.0 135.0 161.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (28.4095-28.4299 min, 3 scans) LH1.D
Counts

x102 207.1
0.9
0.8
0.7
0.6
0.5 121.1
0.4 93.1 147.0
0.3 281.0
81.1 105.0 189.1
0.2 218.2
0.1 161.0 252.9 327.0 355.2 411.3
393.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.4609 EIC Peaks
Counts

Counts

x104 Component x103 177.1

0.9 189.1 189.1
0.8 1.6
205.1 204.2
0.7 1.4
177.1 1.2 148.0
0.6
0.5 204.2 1 205.1
0.4 148.0 0.8
0.3 0.6
0.2 0.4
0.1 0.2
0 0
28.2 28.4 28.6 28.2 28.4 28.6
Acquisition Time (min) Acquisition Time (min)

Page 293 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.6235 4-Fluoro-N-(propan-2-yl)benzene-1- 155278.8 54.4 515-47-9 C9H12FNO2S
sulfonamide
Component RT: 28.6235
Counts

x102 202.0
0.9 122.0
0.8
0.7 95.0
0.6 80.0
0.5
0.4 159.0 187.0
0.3
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
4-Fluoro-N-(propan-2-yl)benzene-1-sulfonamide (NIST20.L)
Counts

x102 95.0
0.9 159.0
0.8
0.7
0.6 202.0
0.5
0.4
0.3
75.0
0.2
0.1 28.0 42.0
15.0 50.0 69.0 83.0 111.0 127.0 143.0 217.0
186.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (28.5319-28.8342 min, 30 scans) LH1.D
Counts

x102 121.1
0.9
0.8
0.7
0.6 93.1
0.5
0.4
0.3 207.0
0.2 135.1 187.2 281.0
81.0 107.0
0.1 159.1 177.1 253.1
218.1 327.0 355.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.6235 EIC Peaks
Counts

Counts

x104 Component x103 122.0

202.0 202.0
4
1.4 122.0 91.0
3.5
1.2
95.0 3 95.0
1
91.0 2.5 80.0
0.8 2
80.0
0.6 1.5
0.4 1
0.2 0.5
0 0
28.6 28.8 28.6 28.8
Acquisition Time (min) Acquisition Time (min)

Page 294 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.6446 .alpha.-Santalyl palmitate 731631.5 82.3 1000465-97-2 C31H54O2
Component RT: 28.6446
Counts

x102 121.0
0.9 93.0
0.8
0.7
202.0
0.6
0.5
0.4 187.0
107.0
0.3
0.2 81.0 135.0 159.0
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500
Mass-to-Charge (m/z)
.alpha.-Santalyl palmitate (NIST20.L)
Counts

x102 94.0
121.0
0.9
0.8
0.7
202.0
0.6
0.5
0.4 43.0 107.0
0.3 57.0 79.0 187.0
135.0
0.2 159.0
0.1 29.0 174.0
239.0 271.0 295.0 319.0 443.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500
Mass-to-Charge (m/z)
+ Scan (28.5319-28.8342 min, 30 scans) LH1.D
Counts

x102 121.1
0.9
0.8
0.7
0.6 93.1
0.5
0.4
0.3 207.0
0.2 135.1 187.2 281.0
81.0 107.0
0.1 159.1 177.1 253.1
218.1 327.0 355.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.6446 EIC Peaks
Counts

Counts

x104 Component x104 121.0

121.0 93.0
5 0.8
93.0 94.0
4 0.7
94.0 0.6 122.0
3 202.0 0.5 202.0
122.0 0.4
2 0.3
1 0.2
0.1
0 0
26 27 28 26 27 28
Acquisition Time (min) Acquisition Time (min)

Page 295 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.6532 4,5-Dihydro-N-(O-tolyl)-3-furamide 274611.8 66.4 65038-88-2 C12H13NO2
Component RT: 28.6532
Counts

x102 97.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 203.0
83.0 105.0 121.0 136.0 147.0 174.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
4,5-Dihydro-N-(O-tolyl)-3-furamide (NIST20.L)
Counts

x102 97.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 203.0
0.2
0.1 41.0 69.0
28.0 51.0 65.0 77.0 91.0 107.0 118.0 132.0 144.0 160.0 175.0 185.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (28.5626-28.7462 min, 18 scans) LH1.D
Counts

x102 121.1
0.9
0.8
0.7
0.6
0.5 93.1
0.4
0.3 202.2
0.2 81.0 107.1 135.1 187.2 281.0
0.1 159.1 177.2
218.2 253.0 327.0 355.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.6532 EIC Peaks
Counts

Counts

x104 Component x103 105.0

1.6 97.0 203.0

1.4 203.0 2.5 147.0
1.2 105.0 2 83.0
1 83.0 97.0
0.8 1.5
147.0
0.6 1
0.4
0.5
0.2
0 0
26 27 28 26 27 28
Acquisition Time (min) Acquisition Time (min)
File Name HH1.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Sample Name Sample Type Sample
Method Path Name Method Version
Acq. Method File CHIET THUC VAT_CHUAN_1 Acq. Method Path D:\MassHunter\GCMS\1\methods\THAY HA_CHIET MAU
THUC VAT\
Page 296 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
File Name HH1.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Acq. Date-Time 10/20/2023 2:00:01 PM Acq. Operator
Instrument Name GCMS-PAL-EI Dil. 1

Component RT Compound Name CAS# Formula Component Match Factor Estimated

Area Conc.
2.3349 Acetaldehyde, ethylhydrazone 20487-02-9 C4H10N2 229425.4 94.7
8.1579 2,6-Lutidine 108-48-5 C7H9N 32668.4 87.1
8.9229 Pyridine, 2,5-dimethyl- 589-93-5 C7H9N 12739.9 83.1
9.2609 1H-Pyrrole, 1-butyl- 589-33-3 C8H13N 4066.8 81.3
10.5928 1,4-Dihydro-4-imino-1-methylaminopyridine 1010241-17-7 C6H9N3 113346.3 81.8
11.5476 Pyrazinamide 98-96-4 C5H5N3O 2731791.3 97.2
11.9771 Pentanamide, 2-(dimethylamino)-N-[7- 72047-70-2 C31H44N4O5 16559.9 65.9
(hydroxyphenylmethyl)-3-(1-methylethyl)-5,8-dioxo-
2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-12,14,15-
trien-4-yl]-3-methyl-
12.3156 N-(Dimethylthiophosphinyl)ethylamine 69722-83-4 C4H12NPS 92151.1 81.6
12.5570 Barbituric acid 67-52-7 C4H4N2O3 16044.2 83.5
13.9545 2,2-Dimethylpropanoic acid, 2-adamantyl ester 1000282-85-0 C15H24O2 48649.9 77.2
14.4503 1,3-Benzoxazol-4-ol 89590-22-7 C7H5NO2 8810.7 88.5
14.5943 VII tropolone 7021-46-7 C7H7NO2 125711.8 79.2
15.2533 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- 28564-83-2 C6H8O4 322210.1 95.6
15.3913 Formamide, N-methyl-N-phenyl- 93-61-8 C8H9NO 4803.5 80.1
16.4588 1H-Pyrrole, 1-(2-furanylmethyl)- 1438-94-4 C9H9NO 114792.2 97.5
17.3277 8-Azaxanthine 1468-26-4 C4H3N5O2 16183.9 77.4
17.4034 Benzene, (ethenyloxy)- 766-94-9 C8H8O 91645.2 92.7
17.6046 2-(Difluoromethoxy)pyridin-4-ol 205043-09-0 C6H5F2NO2 23504.5 65.4
17.9512 1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester 51856-79-2 C8H11NO2 69036.6 94.2
18.5112 Ethanol, 2-[2-(4-pyridyl)ethylamino]- 98841-27-1 C9H14N2O 17910.2 74.2
18.7298 3-Aminoacetophenone 99-03-6 C8H9NO 7815.6 86.6
18.9842 4-Amino-1,2-thiazole-3-carboxylic acid 462067-90-9 C4H4N2O2S 93255.9 62.5
19.1100 1,3-Benzenediol, o-(4-butylbenzoyl)-o'-(2-furoyl)- 1000330-81-5 C22H20O5 28155.1 61.5
19.7822 2-Methoxy-4-vinylphenol 7786-61-0 C9H10O2 63372.6 92.2
20.1552 4-Nitro-1,3-phenylenediamine 5131-58-8 C6H7N3O2 344675.7 71.4
20.4984 4-Methoxyformanilide 5470-34-8 C8H9NO2 7474.6 79.5
20.7056 Propanamide, N-phenyl- 620-71-3 C9H11NO 61931.8 84.2
20.7115 8-Quinolinol, 5-amino- 13207-66-4 C9H8N2O 23926.8 70.3
20.8666 Furo[2,3-c]pyridine, 2,7-dimethyl- 69022-77-1 C9H9NO 16843.5 68.1
20.8666 4-(4,5-Dihydro-1H-imidazol-2-yl)pyridine 21381-61-3 C8H9N3 16707.3 68.1
20.9635 Isoquinoline, 1-hydrazino- 1000362-59-9 C9H9N3 23758.6 55.4
20.9678 4-Amino-1-naphthol 2834-90-4 C10H9NO 17837.2 73.7
21.1280 Phenylphosphoric acid 701-64-4 C6H7O4P 773563.8 79.0
21.1431 Valylvaline, N,N'dimethyl-N'-ethoxycarbonyl-, undecyl 1000329-06-8 C26H50N2O5 38738.4 81.0
ester
21.3039 Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, hexahydro-, 25471-69-6 C8H11NO2 25385.3 84.8
(2a.alpha.,7a.alpha.,7b.alpha.)-
21.3825 Benzene, 1-(bromomethyl)-3-nitro- 3958-57-4 C7H6BrNO2 29688.3 88.6
21.5061 But-3-yn-1-ylidene(2-phenylethyl)amine (isomer 2) 1000486-93-7 C12H13N 8940.0 68.2
21.5127 2-Indolinone, 1-methyl- 61-70-1 C9H9NO 65911.0 75.9
21.5677 1,4-Dihydrobenzo[e][1,2,4]triazepin-5-one 57711-25-8 C8H7N3O 9408.8 72.8
21.5818 N-Phenylglycine 103-01-5 C8H9NO2 39513.9 75.3
21.5826 Benzeneacetic acid, 4-amino- 1197-55-3 C8H9NO2 27959.7 82.3
21.7032 Benzenesulfonic acid, 2,5-diamino- 88-45-9 C6H8N2O3S 32400.0 64.4
21.7032 Benzenesulfonamide, 3-amino-4-hydroxy- 98-32-8 C6H8N2O3S 33606.7 64.5
21.7268 1-Methyl-3,4-dihydro-1H-quinolin-2-one 826-72-2 C10H11NO 25534.6 75.4
21.8019 Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, hexahydro-, 25471-69-6 C8H11NO2 417158.6 89.8
(2a.alpha.,7a.alpha.,7b.alpha.)-
21.8159 1H-Pyrazole, 1-[2-(4-fluorophenoxy)ethyl]-3,5- 1000302-33-6 C13H15FN2O 7497.8 63.7
dimethyl-
21.8676 Benzoic acid, 4-hydroxy- 99-96-7 C7H6O3 100329.4 85.9
21.8917 1H-1,3-Benzimidazole-5,6-diamine, 1,2-dimethyl- 1000319-10-3 C9H12N4 16681.6 63.3
21.9388 .delta.2-1,3,4-Oxadiazolin-5-one, 2-(4-pyridyl)- 2845-82-1 C7H5N3O2 18213.6 74.2
21.9532 5,6-Dimethoxyindole 14430-23-0 C10H11NO2 9351.2 59.7
21.9967 4-(Trifluoromethyl)benzyl alcohol, 2-methylbutyl 1000394-90-1 C13H17F3O2 17097.5 75.0
ether
22.1012 Trimethylsilyl dimethylphosphinate 42346-36-1 C5H15O2PSi 52548.0 81.2
22.2872 Phenol, 2,2'-oxybis- 15764-52-0 C12H10O3 36172.5 54.0
22.3136 Homovanillyl alcohol 2380-78-1 C9H12O3 52813.3 83.6
22.3567 3-Amino-5-(furan-2-yl)cyclohex-2-en-1-one 90921-87-2 C10H11NO2 1618086.8 59.3
22.4844 Acrylamide, N-(2-pentyl)-N-isobutyl- 1000490-32-0 C12H23NO 112819.9 67.1
22.4909 2-Cyanoquinoxaline 7483-33-2 C9H5N3 535418.6 64.4
22.5312 1-[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2(1H)- 1000305-52-0 C16H17NO5 538431.9 62.8
pyridinone
Page 297 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name CAS# Formula Component Match Factor Estimated
Area Conc.
22.5645 4-Aminopyrido[3,2-c]pyridazine 1000326-89-7 C7H6N4 22802.1 71.6
22.5916 6-Fluoro-4-hydroxy-2-methylquinoline 15912-68-2 C10H8FNO 57327.8 71.5
22.7119 Butyric Acid, TBDMS derivative 1000333-13-6 C10H22O2Si 393406.3 64.8
22.7163 Pyrrole, 2-methyl-5-phenyl- 3042-21-5 C11H11N 44515.2 70.6
22.7419 3-Acetyl-1H-pyrroline 1072-82-8 C6H7NO 137397.4 79.1
22.8351 5-(1H-Pyrazol-3-yl)-1H-1,2,3,4-tetrazole 1000489-25-2 C4H4N6 12684.8 81.9
22.8473 2,3-Dihydro-1,2-dimethyl-1H- 109682-78-2 C13H14N2 5508.1 70.5
cyclopenta[b]quinoxaline
22.9070 Dimethyl-(isopropyl)-silyloxybenzene 62790-74-3 C11H18OSi 8858.3 82.0
22.9838 Phosphinothioic acid, methylphenyl- 89910-63-4 C7H9OPS 612271.6 61.1
23.0313 Methylhexanamine, N-acetyl- (isomer 1) 1000448-51-6 C9H19NO 1065147.3 80.1
23.0326 N-Cyanomethyl-N-methylacetamide 28741-21-1 C5H8N2O 4049752.4 65.9
23.0532 2-Cyclopenten-1-one, 2-hydroxy-3-methyl- 80-71-7 C6H8O2 3041216.2 74.3
23.0532 2-Cyclopenten-1-one, 2-hydroxy-3-methyl- 80-71-7 C6H8O2 3041236.7 74.5
23.1175 1H-Pyrrolo[3,4-c]pyridine-1,3(2H)-dione, 4-amino-6- 90004-20-9 C8H7N3O2 670816.2 79.0
methyl-
23.1441 5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic 1000303-40-5 C9H9N3O2 15512.7 60.4
acid
23.1567 Carbonic acid, isohexyl phenyl ester 1000314-57-0 C13H18O3 295104.6 84.8
23.1939 Homovanillic acid 306-08-1 C9H10O4 27229.2 74.8
23.2003 2-propenamide, N-(4-hydroxyphenyl)- 1000404-43-7 C9H9NO2 39722.2 70.3
23.2006 2-Butynoic acid, 4-(1-pyrrolidinyl)- 38346-98-4 C8H11NO2 28478.6 73.5
23.2964 Methyl 5-benzoxazole carboxylate 1000256-54-9 C9H7NO3 89032.6 87.2
23.3999 1H-1,3-Benzimidazole-2-methanol, 5-methoxy-1- 1000338-11-5 C10H12N2O2 330617.3 69.3
methyl-
23.4104 Succinic acid, di(cyclohex-2-enylmethyl) ester 1000330-19-3 C18H26O4 141980.6 70.7
23.5307 3-Hydroxybenzoic acid, TBDMS derivative 1010374-54-8 C13H20O3Si 60101.0 70.3
23.5674 Pyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione, 6,8- 22389-87-3 C9H9N3O2 79784.8 70.0
dimethyl-
23.5843 1H-Pyrrole-2-carboxylic acid 634-97-9 C5H5NO2 55721.5 77.0
23.6248 1,2,3,4-Tetrahydroquinoline-8-carboxylic acid 34849-19-9 C10H11NO2 118342.6 59.7
23.6359 Isophthalic acid, 2,3-dichlorophenyl propyl ester 1000344-52-5 C17H14Cl2O4 15154.5 74.2
23.7506 Propanamide, 2-methyl-N-ethyl-N-isobutyl- 1000415-34-0 C10H21NO 103248.5 73.4
23.7779 (-)-R-Phenethanamine, 1-methyl-N-vanillyl- 1000127-90-4 C17H21NO2 15458.0 71.2
23.7779 Sulfide, isobutyl o-tolyl 15561-00-9 C11H16S 20598.3 74.1
23.9042 5,5-Diethyl-2-iminobarbituric acid 64289-52-7 C8H13N3O2 38679.6 58.0
24.0033 4-(Trifluoromethyl)phenyl methanol, tert.-butyl ether 1000374-43-3 C12H15F3O 8299.4 76.3
24.1153 Orcinol, diacetate 1000352-82-6 C11H12O4 137631.8 69.8
24.2283 2-Chloro-N-(2,2,2-trifluoroethyl)acetamide 170655-44-4 C4H5ClF3NO 31272.2 63.6
24.2519 Ethene, 1-chloro-1-fluoro- 2317-91-1 C2H2ClF 694004.5 76.1
24.2530 2-(Methylsulphonyl)propane 4853-74-1 C4H10O2S 908640.4 69.6
24.2672 Benzo[b]furan-5-carboxylic acid, 2,3-dihydro-, 4- 1000268-06-4 C15H11ClO3 63287.8 56.5
chlorophenyl ester
24.2686 Disiloxane, hexamethyl- 107-46-0 C6H18OSi2 47019.4 55.1
24.6268 Pyrido[4,3-c]pyridazine-6(2H)-carboxylic acid, 1000338-22-2 C12H17N3O3 17600.0 61.5
3,5,7,8-tetrahydro-3-oxo-, 1,1-dimethylethyl ester
24.9730 Nicotinamide, N-(4-methoxyphenyl)- 1000308-10-7 C13H12N2O2 38611.6 57.2
25.1251 3-((1H-Imidazol-1-yl)methyl)-1H-indole, N-methyl- 72818-63-4 C13H13N3 119573.6 61.8
25.1677 1-Hexene, 1-iodo-, (E)- 16644-98-7 C6H11I 33337.3 68.8
25.2124 Fumaric acid, monoamide, N,N-dimethyl-, 4-(2- 1000357-41-3 C21H23NO3 438726.1 53.0
phenylprop-2yl)phenyl ester
25.2259 1H-Indole-3-acetaldehyde, 5-hydroxy- 1892-21-3 C10H9NO2 223485.7 50.6
25.2411 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8- 1721-51-3 C29H44O2 3402001.4 72.3
tetramethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-
25.2575 Methanesulfonylacetone 5000-46-4 C4H8O3S 400329.8 50.7
25.2579 Succinic acid, 4-isopropylphenyl 2-methoxyethyl ester 1000360-71-4 C16H22O5 304937.4 61.2
25.3045 Ethane, 1,1,2,2-tetraethoxy- 3975-14-2 C10H22O4 10217638.0 67.4
25.3069 N-(4-Acetylaminobutyl)-2-ethylpiperidine 1000306-09-6 C13H26N2O 579273.8 64.6
25.3185 Dipropylene glycol, diacetate 1000506-25-8 C10H18O5 186785.0 68.2
25.3185 2-Thiazolamine, 4,5-dihydro- 1779-81-3 C3H6N2S 202483.4 75.7
25.3279 Isovaleraldehyde dipropyl acetal 1000431-60-3 C11H24O2 629370.4 64.2
25.3884 1-Methyl-3,3'-bi(1H-indole) 1000326-82-9 C17H14N2 26763.8 58.6
25.7889 Thiophen-2-methylamine, N,N-dihexyl- 1000310-35-5 C17H31NS 10281.4 60.0
25.8274 N-Indolylacetyl-beta-alanine 66451-70-5 C13H14N2O3 12983.4 51.1
25.8793 Cyclopentanecarboxylic acid, 2-naphthyl ester 1000307-58-1 C16H16O2 11915.7 58.5
25.9476 4H-Pyrido[1,2-a]pyrimidine-4-thione, 2-methyl- 50993-74-3 C9H8N2S 14246.8 64.1
26.1475 Benzoic acid, 4-heptyl-, 4-cyanophenyl ester 38690-76-5 C21H23NO2 11492.8 74.8
26.1482 5-Ethyl-1,3-dimethyl-5-phenylimidazolidine-2,4-dione 13861-98-8 C13H16N2O2 11534.9 75.0
26.3375 5-Undecen-3-yne, (E)- 74744-31-3 C11H18 155970.3 86.9
26.4431 (S)-(-)-1-Benzyl-2-pyrrolidinemethanol 53912-80-4 C12H17NO 31769.2 73.2
26.4436 4-Benzyl-4,5-dihydroisoxazole 1000191-08-3 C10H11NO 39632.3 81.5
Page 298 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name CAS# Formula Component Match Factor Estimated
Area Conc.
26.4804 2-Chloropropionic acid, phenyl ester 1000357-77-5 C9H9ClO2 62362.4 54.6
26.6988 Dimethylamine(N- 1000161-72-5 C9H14BF6NO2 4794.0 53.0
B)(isopropenyloxycarbonylmethyl)bis(trifluoromethyl)
borane
27.1333 .gamma.-Sitosterol 83-47-6 C29H50O 1786960.8 68.7
27.3149 Dipyrrolo[1,2-a:-1',2'-d]pyrazine-5,10-dione, 52363-44-7 C10H14N2O4 122279.2 86.8
octahydro-2,7-dihydroxy-
27.6723 Dipyrrolo[1,2-a:-1',2'-d]pyrazine-5,10-dione, 52363-44-7 C10H14N2O4 121354.0 88.8
octahydro-2,7-dihydroxy-
28.2134 Olean-12-en-3-ol, acetate, (3.beta.)- 1616-93-9 C32H52O2 952434.8 69.9
28.4303 Imidazole, 4-trifluoroacetyl- 105480-28-2 C5H3F3N2O 81187.6 50.9
28.4395 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2- 480-34-2 C11H10O4 232866.9 66.2
methyl-
28.4395 6-Phthalazinecarboxylic acid, 1,2,3,4-tetrahydro-1,4- 1000351-62-6 C9H6N2O4 229760.6 62.9
dioxo-
28.4504 Germanicol 465-02-1 C30H50O 861842.6 81.7
28.4592 Cannabichromene 20675-51-8 C21H30O2 92399.9 59.6

Page 299 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Sample Chromatogram
+ TIC Scan HH1.D ()
Counts

x106

1.22
1.2
1.18
1.16
1.14

22.3567
1.12
1.1
1.08
1.06
1.04
1.02
1
0.98
0.96
0.94
0.92
0.9
0.88
0.86
0.84
0.82
0.8
11.5476

0.78
0.76
0.74
0.72
0.7
0.68
0.66
0.64
0.62
0.6
0.58
0.56
0.54 21.1280
0.52

25.3045
0.5
0.48
0.46 23.1175
0.44
0.42
0.4
0.38
0.36
0.34
0.32
0.3
0.28
27.1333

0.26
20.1552

24.2530

0.24
23.3999

0.22
21.8019
2.3349

0.2
0.18
15.2533

28.4504

0.16
26.3375

0.14
0.12
27.6723
14.5943

0.1
16.4588

21.5127
20.7056
12.3156

0.08
17.4034

19.7822
17.9512
10.5928

18.9842
13.9545

24.6268

25.8274

0.06
8.1579
8.9229

0.04
0.02
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
Acquisition Time (min)
Page 300 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.3349 Acetaldehyde, ethylhydrazone 229425.4 94.7 20487-02-9 C4H10N2
Component RT: 2.3349
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
91.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
Acetaldehyde, ethylhydrazone (NIST20.L)
Counts

x102 30.0 71.0

0.9
0.8
0.7
0.6 86.0
0.5 42.0
0.4
0.3 27.0
0.2 44.0
0.1 57.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.3027-2.4247 min, 12 scans) HH1.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.0 91.0 105.1 119.0 128.1 141.1 153.0 165.0 182.0 191.1
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Component RT: 2.3349 EIC Peaks
Counts

Counts

x105 Component x105 86.0

1.4 86.0 87.0
1.2
1.2 87.0 85.0
1
1 85.0 91.0
0.8
0.8 91.0
0.6
0.6
0.4 0.4

0.2 0.2
0 0
2.3 2.4 2.5 2.32 2.34 2.36 2.38 2.4
Acquisition Time (min) Acquisition Time (min)

Page 301 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
8.1579 2,6-Lutidine 32668.4 87.1 108-48-5 C7H9N
Component RT: 8.1579
Counts

x102 107.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 92.0
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
2,6-Lutidine (NIST20.L)
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4 66.0
0.3 39.0 92.0
0.2 79.0
0.1 51.0 63.0
27.0 42.0
15.0 90.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (8.1113-8.3521 min, 24 scans) HH1.D
Counts

x102 107.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 92.0
0.1 81.0 94.9
84.2 88.9 109.9 115.0 133.2
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
Component RT: 8.1579 EIC Peaks
Counts

Counts

x103 Component x103 107.1

107.1 92.0
5
6 92.0 106.1
5 4
106.1
4 3
3
2
2
1 1

0 0
8.15 8.2 8.25 8.3 8.15 8.2 8.25 8.3
Acquisition Time (min) Acquisition Time (min)

Page 302 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
8.9229 Pyridine, 2,5-dimethyl- 12739.9 83.1 589-93-5 C7H9N
Component RT: 8.9229
Counts

x102 107.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 91.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
Pyridine, 2,5-dimethyl- (NIST20.L)
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 79.0
39.0
0.2 77.0
27.0 51.0 65.0 92.0
0.1
29.0 33.0 46.0 74.0 89.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
+ Scan (8.8928-9.0533 min, 16 scans) HH1.D
Counts

x102 107.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
80.9 91.0
0.1 83.986.0 96.0 115.0 128.2 132.8
0
75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Component RT: 8.9229 EIC Peaks
Counts

Counts

x103 Component x103 107.1

107.1 2.5 106.1
3 106.1 91.1
2.5 2
91.1
2 1.5
1.5
1
1
0.5
0.5
0 0
8.9 8.95 9 8.9 8.95 9
Acquisition Time (min) Acquisition Time (min)

Page 303 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
9.2609 1H-Pyrrole, 1-butyl- 4066.8 81.3 589-33-3 C8H13N
Component RT: 9.2609
Counts

x102 81.1
123.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
1H-Pyrrole, 1-butyl- (NIST20.L)
Counts

x102 81.0
0.9
0.8
0.7
0.6
123.0
0.5
0.4
0.3
39.0 53.0
0.2 27.0 67.0
0.1 94.0
15.0 59.0 108.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (9.2215-9.3315 min, 11 scans) HH1.D
Counts

x102 80.0
0.9
0.8
0.7 81.1 123.2
0.6
0.5
0.4
107.2
0.3 90.8 105.9
0.2 94.9 115.0
0.1
0
76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 124 126 128
Mass-to-Charge (m/z)
Component RT: 9.2609 EIC Peaks
Counts

Counts

x103 Component x103 80.1

81.1 81.1
1.2
1.4
123.1 123.1
1.2 1
80.1
1 0.8
0.8 0.6
0.6
0.4
0.4
0.2 0.2
0 0
9.25 9.275 9.3 9.24 9.26 9.28 9.3 9.32
Acquisition Time (min) Acquisition Time (min)

Page 304 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
10.5928 1,4-Dihydro-4-imino-1- 113346.3 81.8 1010241-17-7 C6H9N3
methylaminopyridine
Component RT: 10.5928
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5 123.0
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
1,4-Dihydro-4-imino-1-methylaminopyridine (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4 67.0
28.0
0.3
41.0
0.2
0.1 52.0 63.0 78.0 108.0 123.0
17.0 47.0 87.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (10.5501-10.7598 min, 21 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 123.1
0.3
0.2 93.0
0.1 95.1
80.1 84.1 86.0 92.0 97.0 106.9 111.9 117.0
0
74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 124 126 128 130
Mass-to-Charge (m/z)
Component RT: 10.5928 EIC Peaks
Counts

Counts

x104 Component x104 94.0

94.0 123.0
1.6
123.0 93.0
1.4 0.8
1.2 93.0 95.0
1 95.0 0.6 92.0
0.8 92.0 0.4
0.6
0.4 0.2
0.2
0 0
10.6 10.7 10.6 10.7
Acquisition Time (min) Acquisition Time (min)

Page 305 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
11.5476 Pyrazinamide 2731791.3 97.2 98-96-4 C5H5N3O
Component RT: 11.5476
Counts

x102 80.0
0.9
0.8
0.7
0.6 123.0
0.5
0.4
0.3
0.2
0.1
93.0
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Pyrazinamide (NIST20.L)
Counts

x102 80.0
123.0
0.9
0.8
0.7 53.0
0.6
0.5
0.4
0.3 44.0
0.2
0.1
64.0 69.0 95.0 107.0
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (11.4638-11.7392 min, 28 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4 123.1
0.3
0.2
0.1
94.1
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Component RT: 11.5476 EIC Peaks
Counts

Counts

x105 Component x105 80.0

6 80.0 123.0
3.5
123.0 81.0
5 3
81.0 124.0
4 2.5
124.0 2 93.0
3
93.0 1.5
2
1
1 0.5
0 0
11.5 11.6 11.7 11.5 11.6 11.7
Acquisition Time (min) Acquisition Time (min)

Page 306 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
11.9771 Pentanamide, 2-(dimethylamino)-N-[7- 16559.9 65.9 72047-70-2 C31H44N4O5
(hydroxyphenylmethyl)-3-(1-
methylethyl)-5,8-dioxo-2-oxa-6,9-
diazabicyclo[10.2.2]hexadeca-12,14,15-
trien-4-yl]-3-methyl-
Component RT: 11.9771
Counts

x102 114.0
0.9
0.8
0.7
0.6
0.5
0.4 80.1
0.3
0.2
0.1
0
25 50 75 100 125 150 175 200 225 250 275 300 325 350 375 400 425 450 475 500 525 550 575 600
Mass-to-Charge (m/z)
Pentanamide, 2-(dimethylamino)-N-[7-(hydroxyphenylmethyl)-3-(1-methylethyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-12,14,15-trien-4-yl]-3-methyl- (
Counts

x102 114.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 85.0 137.0 175.0 333.0 403.0 446.0 495.0 552.0
0
25 50 75 100 125 150 175 200 225 250 275 300 325 350 375 400 425 450 475 500 525 550 575 600
Mass-to-Charge (m/z)
+ Scan (11.9469-12.1420 min, 19 scans) HH1.D
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5 123.0
0.4
0.3 114.0
0.2 107.0
0.1 81.1 94.0
83.9 87.1 89.0 91.2 97.8 111.9 121.2 128.1
0
75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
Component RT: 11.9771 EIC Peaks
Counts

Counts

x103 Component x103 80.1

114.0 114.0
5 4
80.1 106.1
4 3.5
107.1 3 107.1
3 106.1 2.5
2
2 1.5
1 1
0.5
0 0
11.8 11.9 12 12.1 12 12.05 12.1
Acquisition Time (min) Acquisition Time (min)

Page 307 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
12.3156 N-(Dimethylthiophosphinyl)ethylamine 92151.1 81.6 69722-83-4 C4H12NPS
Component RT: 12.3156
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
137.1
0.3
0.2
0.1
0
55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
N-(Dimethylthiophosphinyl)ethylamine (NIST20.L)
Counts

x102 94.0 137.0

0.9
0.8
0.7
0.6
0.5
0.4 79.0
0.3
0.2 61.0 65.0
76.0
0.1 104.0 122.0
0
55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
+ Scan (12.2617-12.4840 min, 22 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6 137.1
0.5
0.4 80.1
0.3
123.0
0.2
0.1 91.1
83.9 86.9 97.1 101.0 106.0 112.1 120.0
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
Component RT: 12.3156 EIC Peaks
Counts

Counts

x104 Component x104 94.1

94.1 137.1
2.5 1.6
137.1 1.4 93.1
2
93.1 1.2 95.1
1.5 95.1 1 92.0
0.8
92.0
1 0.6
0.5 0.4
0.2
0 0
12.3 12.4 12.3 12.35 12.4 12.45
Acquisition Time (min) Acquisition Time (min)

Page 308 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
12.5570 Barbituric acid 16044.2 83.5 67-52-7 C4H4N2O3
Component RT: 12.5570
Counts

x102 128.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 85.0
0.2
0.1 80.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
Barbituric acid (NIST20.L)
Counts

x102 42.0
0.9
0.8
0.7
0.6
0.5
0.4 128.0
0.3
0.2
85.0
0.1 28.0 69.0
35.0 51.0 56.060.0 82.0 100.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (12.5058-12.7068 min, 19 scans) HH1.D
Counts

x102 80.1
0.9 128.0
0.8
0.7
0.6
0.5 123.0
0.4
0.3 137.1
85.0 94.0
0.2
0.1 91.1 108.1
101.0 116.9 207.0
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 12.5570 EIC Peaks
Counts

Counts

x103 Component x103 128.0

128.0 80.1
4.5
4 85.0 2.5 85.0
3.5 80.1 2
3
2.5 1.5
2
1.5 1
1 0.5
0.5
0 0
12.55 12.6 12.65 12.55 12.6 12.65
Acquisition Time (min) Acquisition Time (min)

Page 309 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
13.9545 2,2-Dimethylpropanoic acid, 2- 48649.9 77.2 1000282-85-0 C15H24O2
adamantyl ester
Component RT: 13.9545
Counts

x102 92.0
135.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 118.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
2,2-Dimethylpropanoic acid, 2-adamantyl ester (NIST20.L)
Counts

x102 135.0
0.9
0.8
0.7
0.6
0.5
0.4 92.0
0.3 57.0
41.0 67.0 79.0
0.2
0.1 29.0
105.0 119.0
151.0 191.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (13.8940-14.1469 min, 25 scans) HH1.D
Counts

x102 92.1
0.9
0.8 135.0
0.7
0.6
0.5
0.4 80.1
0.3 123.0
0.2
0.1 83.0 86.9 117.9 126.0
98.0 103.0 106.9 111.9 114.9
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
Component RT: 13.9545 EIC Peaks
Counts

Counts

x104 Component x103 135.0

135.0 92.0
1.2 92.0 5 134.1
1 134.1 4 118.0
0.8 93.1 93.1
3
0.6 118.0
2
0.4
0.2 1

0 0
14 14.1 14 14.1
Acquisition Time (min) Acquisition Time (min)

Page 310 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
14.4503 1,3-Benzoxazol-4-ol 8810.7 88.5 89590-22-7 C7H5NO2
Component RT: 14.4503
Counts

x102 135.0
0.9
0.8
0.7
0.6 107.0
0.5
0.4
0.3
0.2
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
1,3-Benzoxazol-4-ol (NIST20.L)
Counts

x102 135.0
0.9
0.8
0.7
0.6
0.5 52.0 79.0 106.0
0.4
0.3 39.0
0.2
0.1 61.0 76.0
44.0 56.0 68.0 118.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (14.4033-14.4925 min, 8 scans) HH1.D
Counts

x102 135.0
0.9
0.8 80.1
0.7
0.6 106.0
0.5
0.4
119.0 123.0
0.3 86.9 91.0
0.2 94.1
82.9 125.8
0.1
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
Component RT: 14.4503 EIC Peaks
Counts

Counts

x103 Component x103 135.0

135.0 107.0
1.2
107.0 106.0
2 1
106.0
1.5 0.8
0.6
1
0.4
0.5 0.2
0 0
14.45 14.5 14.55 14.45 14.5 14.55
Acquisition Time (min) Acquisition Time (min)

Page 311 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
14.5943 VII tropolone 125711.8 79.2 7021-46-7 C7H7NO2
Component RT: 14.5943
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5 137.0
0.4
0.3
0.2
0.1 109.0
94.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
VII tropolone (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5
0.4
109.0
0.3
0.2 80.0
0.1 28.0 53.0
18.0 39.0 63.068.0 74.0 91.0 120.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (14.5419-14.7182 min, 18 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4 137.1
0.3
0.2
0.1
87.1 94.0 109.1 123.1 128.1 165.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175
Mass-to-Charge (m/z)
Component RT: 14.5943 EIC Peaks
Counts

Counts

x104 Component x104 80.0

80.0 137.0
4
137.0 2.5 81.0
3.5
3 81.0 2 138.0
2.5 138.0 109.0
1.5
2
109.0
1.5 1
1
0.5
0.5
0 0
14.55 14.6 14.65 14.7 14.6 14.65 14.7
Acquisition Time (min) Acquisition Time (min)

Page 312 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
15.2533 4H-Pyran-4-one, 2,3-dihydro-3,5- 322210.1 95.6 28564-83-2 C6H8O4
dihydroxy-6-methyl-
Component RT: 15.2533
Counts

x102 144.0
0.9
0.8
0.7 101.0
0.6
0.5
0.4
0.3
0.2
0.1 115.0
85.0 126.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- (NIST20.L)
Counts

x102 43.0
0.9 144.0
0.8
101.0
0.7
0.6
0.5
0.4 72.0
0.3 55.0
0.2
0.1 29.0 115.0
39.0 58.0 85.0 126.0
19.0 50.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (15.2027-15.4113 min, 20 scans) HH1.D
Counts

x102 101.0
0.9
0.8
144.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1 80.1 85.0 115.0
90.9 96.0 106.1 122.9 128.9 135.0 152.1 165.1
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175
Mass-to-Charge (m/z)
Component RT: 15.2533 EIC Peaks
Counts

Counts

x105 Component x104 144.0

144.0 5 101.0
1
101.0 115.0
0.8 4
115.0 145.0
0.6 145.0 3 102.0
102.0 2
0.4

0.2 1

0 0
15.25 15.3 15.35 15.25 15.3 15.35
Acquisition Time (min) Acquisition Time (min)

Page 313 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
15.3913 Formamide, N-methyl-N-phenyl- 4803.5 80.1 93-61-8 C8H9NO
Component RT: 15.3913
Counts

x102 106.0
0.9 135.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 80.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
Formamide, N-methyl-N-phenyl- (NIST20.L)
Counts

x102 135.0
0.9 106.0
0.8
0.7
0.6
0.5
0.4
77.0
0.3
0.2 51.0 66.0 94.0
0.1 42.0
63.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
+ Scan (15.3531-15.4479 min, 9 scans) HH1.D
Counts

x102 80.1
0.9 144.0
0.8
0.7 101.1
0.6
0.5 106.1
0.4 135.0
0.3 87.0 123.1
82.9 94.0
0.2 91.2
98.1 115.0 128.2 137.0 142.0
0.1 152.0
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 15.3913 EIC Peaks
Counts

Counts

x103 Component x103 80.0

106.0 106.0
1.4 1
135.0 135.0
1.2 0.8
80.0
1
0.8 0.6
0.6 0.4
0.4
0.2
0.2
0 0
15.38 15.4 15.42 15.38 15.4 15.42
Acquisition Time (min) Acquisition Time (min)

Page 314 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
16.4588 1H-Pyrrole, 1-(2-furanylmethyl)- 114792.2 97.5 1438-94-4 C9H9NO
Component RT: 16.4588
Counts

x102 81.1
0.9
0.8
0.7
0.6 147.0
0.5
0.4
0.3
0.2
0.1 117.0
91.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
1H-Pyrrole, 1-(2-furanylmethyl)- (NIST20.L)
Counts

x102 81.0
0.9
0.8
0.7
0.6
0.5 147.0
0.4 53.0
0.3
0.2 27.0
0.1 39.0
59.0 67.0 74.0 91.0 117.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (16.4145-16.5952 min, 17 scans) HH1.D
Counts

x102 81.0
0.9
0.8
0.7
0.6 147.1
0.5
0.4
0.3
0.2
0.1 117.0
85.0 91.1 94.0 97.1 100.9 104.9 110.9 122.9 130.9 144.0
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
Component RT: 16.4588 EIC Peaks
Counts

Counts

x104 Component x104 81.1

81.1 147.0
1.8
3 147.0 1.6 148.1
2.5 148.1 1.4 82.1
2 1.2
82.1 117.0
1
1.5 117.0 0.8
1 0.6
0.4
0.5 0.2
0 0
16.45 16.5 16.55 16.45 16.5 16.55
Acquisition Time (min) Acquisition Time (min)

Page 315 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.3277 8-Azaxanthine 16183.9 77.4 1468-26-4 C4H3N5O2
Component RT: 17.3277
Counts

x102 82.1
0.9
0.8
110.1 153.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
8-Azaxanthine (NIST20.L)
Counts

x102 110.0
0.9
0.8
0.7 153.0
0.6
0.5 53.0
0.4
0.3
0.2 43.0
0.1 67.0 82.0 125.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (17.2915-17.3810 min, 9 scans) HH1.D
Counts

x102 120.0
0.9
0.8
0.7
0.6
0.5
0.4 91.1 110.1
82.1 153.0
0.3
0.2 94.0 123.0
0.1 85.9 89.0 128.0 135.2 139.2
98.2 104.9 116.9 146.9
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 17.3277 EIC Peaks
Counts

Counts

x103 Component x103 82.1

82.1 110.1
4.5 2
4 153.1 1.75 153.1
3.5 110.1 1.5
3 1.25
2.5
1
2
1.5 0.75
1 0.5
0.5 0.25
0 0
17.3 17.35 17.3 17.35
Acquisition Time (min) Acquisition Time (min)

Page 316 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.4034 Benzene, (ethenyloxy)- 91645.2 92.7 766-94-9 C8H8O
Component RT: 17.4034
Counts

x102 120.1
0.9
0.8
0.7
0.6
0.5
0.4 91.1
0.3
0.2
0.1 94.1 128.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
Benzene, (ethenyloxy)- (NIST20.L)
Counts

x102 120.0
0.9
0.8
0.7 91.0
0.6
0.5
0.4
94.0
0.3
0.2 77.0
51.0
39.0 65.0
0.1 27.0 55.0
46.0 74.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
+ Scan (17.3539-17.5748 min, 22 scans) HH1.D
Counts

x102 120.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
91.0
0.2
0.1 80.1 84.1 94.0 128.0
89.1 101.0 110.1 115.1 135.0 140.0144.0 153.0 161.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
Component RT: 17.4034 EIC Peaks
Counts

Counts

x104 Component x104 120.1

2.25 120.1 91.1

1.2
2 91.1 119.0
1
1.75 119.0 94.1
1.5 0.8
1.25 121.1 121.1
0.6
1 94.1
0.75 0.4
0.5
0.2
0.25
0 0
17.4 17.5 17.4 17.45 17.5 17.55
Acquisition Time (min) Acquisition Time (min)

Page 317 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.6046 2-(Difluoromethoxy)pyridin-4-ol 23504.5 65.4 205043-09-0 C6H5F2NO2
Component RT: 17.6046
Counts

x102 95.0
0.9
0.8
0.7
0.6
0.5 100.0
0.4 161.0
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
2-(Difluoromethoxy)pyridin-4-ol (NIST20.L)
Counts

x102 95.0
0.9
0.8
0.7 70.0
0.6
0.5
0.4
0.3 161.0
51.0 100.0
0.2 83.0 111.0
0.1 39.0
28.0 76.0 120.0 133.0 142.0
15.0 47.0 91.0 105.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (17.5552-17.6556 min, 9 scans) HH1.D
Counts

x102 95.0
0.9
0.8
0.7
0.6
0.5
0.4 100.0
0.3
161.0
0.2 91.0 120.0
82.0 106.9
0.1 86.1 122.8 150.0
97.9 135.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
Component RT: 17.6046 EIC Peaks
Counts

Counts

x103 Component x103 95.0

95.0 3.5 161.0
6
100.0 3 100.0
5
161.0 2.5 162.0
4 162.0 2
3 1.5
2 1
1 0.5
0 0
17.6 17.7 17.8 17.6 17.7 17.8
Acquisition Time (min) Acquisition Time (min)

Page 318 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.9512 1H-Pyrrole-2-acetic acid, 1-methyl-, 69036.6 94.2 51856-79-2 C8H11NO2
methyl ester
Component RT: 17.9512
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
153.1
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 153.0
0.2
0.1 42.0 53.0
47.0 59.0 65.0 78.0 108.0 124.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
+ Scan (17.8946-18.0543 min, 16 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 153.1
80.1
0.1 106.1 110.1 120.0 125.0 131.0 134.9
84.187.0 100.0 143.9 151.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 17.9512 EIC Peaks
Counts

Counts

x104 Component x104 94.1

94.1 1.4 153.1
1.75 153.1 93.1
1.2
1.5
93.1 1 95.1
1.25
95.1 0.8
1
0.75 0.6
0.5 0.4
0.25 0.2
0 0
17.95 18 17.95 18
Acquisition Time (min) Acquisition Time (min)

Page 319 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.5112 Ethanol, 2-[2-(4-pyridyl)ethylamino]- 17910.2 74.2 98841-27-1 C9H14N2O
Component RT: 18.5112
Counts

x102 135.0
0.9
0.8 106.0
0.7
0.6
0.5 93.0
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
Ethanol, 2-[2-(4-pyridyl)ethylamino]- (NIST20.L)
Counts

x102 93.0
0.9 45.0
0.8
0.7 74.0
0.6
0.5
0.4 56.0 106.0
0.3 135.0
0.2
39.0 51.0 78.0
0.1 33.0 65.0
90.0 98.0 118.0 147.0 165.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (18.4693-18.5679 min, 10 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5 130.0 139.0
0.4
0.3 106.1
0.2 135.0
0.1 91.1 103.0 110.0 120.0 125.0
80.9 85.1 96.9 115.0 143.9 149.1 153.0
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 18.5112 EIC Peaks
Counts

Counts

x103 Component x103 135.0

5 135.0 93.0
2
106.0 1.75 106.0
4
93.0 1.5
3 1.25
1
2
0.75
1 0.5
0.25
0 0
18.5 18.6 18.45 18.5 18.55 18.6
Acquisition Time (min) Acquisition Time (min)

Page 320 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.7298 3-Aminoacetophenone 7815.6 86.6 99-03-6 C8H9NO
Component RT: 18.7298
Counts

x102 135.0
0.9 92.0
0.8
0.7
0.6
120.0
0.5
0.4
0.3
0.2
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
3-Aminoacetophenone (NIST20.L)
Counts

x102 120.0 135.0

0.9
0.8 92.0
0.7
0.6
0.5
0.4
0.3 65.0
0.2
0.1 39.0 43.0
52.0 63.0 76.0
46.0 106.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
+ Scan (18.6951-18.7787 min, 9 scans) HH1.D
Counts

x102 92.1
0.9
0.8
0.7
0.6 119.9
135.0
0.5
0.4
139.1
0.3
0.2 80.1 109.8 122.9
85.0 101.0 105.0 130.9
0.1 89.1 97.0 116.9 125.1
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
Component RT: 18.7298 EIC Peaks
Counts

Counts

x103 Component x103 135.0

3 135.0 1.4 92.0
2.5 92.0 1.2 120.0
2 120.0 1
1.5 0.8
1 0.6

0.5 0.4

0 0.2
0
18.7 18.75 18.7 18.75
Acquisition Time (min) Acquisition Time (min)

Page 321 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.9842 4-Amino-1,2-thiazole-3-carboxylic acid 93255.9 62.5 462067-90-9 C4H4N2O2S
Component RT: 18.9842
Counts

x102 144.0
126.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 114.0
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
4-Amino-1,2-thiazole-3-carboxylic acid (NIST20.L)
Counts

x102 45.0
0.9 126.0 144.0
0.8
0.7
0.6
0.5
0.4 73.0 100.0
0.3
0.2 55.0
40.0
0.1 83.0
33.0 60.0 66.0 91.0 111.0 119.0 133.0 139.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
+ Scan (18.8867-19.1153 min, 23 scans) HH1.D
Counts

x102 126.0 144.0

0.9
0.8
0.7
0.6 101.0
95.0
0.5 110.0
0.4
0.3 114.0
0.2 84.0 161.1
80.1 90.9
0.1 104.9 123.1 139.0
175.0 182.2
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195
Mass-to-Charge (m/z)
Component RT: 18.9842 EIC Peaks
Counts

Counts

x104 Component x103 126.0

144.0 144.0
1.4 6
126.0 114.0
1.2 5
114.0 127.0
1
127.0 4
0.8
3
0.6
0.4 2
0.2 1
0 0
19 19.1 19 19.1
Acquisition Time (min) Acquisition Time (min)

Page 322 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.1100 1,3-Benzenediol, o-(4-butylbenzoyl)-o'- 28155.1 61.5 1000330-81-5 C22H20O5
(2-furoyl)-
Component RT: 19.1100
Counts

x102 95.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 161.0
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
1,3-Benzenediol, o-(4-butylbenzoyl)-o'-(2-furoyl)- (NIST20.L)
Counts

x102 161.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 91.0
39.0 65.0 118.0 364.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
+ Scan (19.0691-19.2276 min, 16 scans) HH1.D
Counts

x102 95.0
0.9
0.8
0.7 110.0
0.6
0.5
0.4
0.3 161.1
81.0 126.0
0.2 83.0 143.9
101.0 123.0
0.1 106.1 114.0 131.0 137.1 152.0 175.0 182.1
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195
Mass-to-Charge (m/z)
Component RT: 19.1100 EIC Peaks
Counts

Counts

x104 Component x103 95.0

1 95.0 161.0
7
161.0 162.0
0.8 6
162.0
5
0.6
4
0.4 3
2
0.2
1
0 0
19.1 19.15 19.2 19.1 19.15 19.2
Acquisition Time (min) Acquisition Time (min)

Page 323 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.7822 2-Methoxy-4-vinylphenol 63372.6 92.2 7786-61-0 C9H10O2
Component RT: 19.7822
Counts

x102 150.0
0.9
0.8 135.0
0.7
0.6
0.5
0.4
107.0
0.3
0.2
0.1 91.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
2-Methoxy-4-vinylphenol (NIST20.L)
Counts

x102 150.0
0.9
0.8
0.7 135.0
0.6
0.5
0.4 107.0
77.0
0.3
0.2
39.0 51.0 63.0
0.1 15.0 27.0 89.0
42.0 69.0 118.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (19.7483-19.9723 min, 22 scans) HH1.D
Counts

x102 150.1
0.9
0.8
0.7
0.6 135.0
0.5
0.4
0.3 107.1
0.2 81.1 91.0 123.1
0.1 98.0
144.0 159.0 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 19.7822 EIC Peaks
Counts

Counts

x104 Component x104 150.0

2.25 150.0 1 135.0
2 135.0 107.0
1.75 0.8
107.0 91.0
1.5
1.25 151.0 0.6 151.0
1 91.0 0.4
0.75
0.5 0.2
0.25
0 0
19.8 19.9 19.8 19.85 19.9 19.95
Acquisition Time (min) Acquisition Time (min)

Page 324 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.1552 4-Nitro-1,3-phenylenediamine 344675.7 71.4 5131-58-8 C6H7N3O2
Component RT: 20.1552
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 153.0
0.2
0.1 107.0 123.0 135.0
96.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
4-Nitro-1,3-phenylenediamine (NIST20.L)
Counts

x102 153.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 107.0
80.0
0.2 123.0
0.1 53.0 95.0
15.0 28.0 41.0 63.0 137.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (20.1098-20.2682 min, 16 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 153.1
0.1 107.1 123.1 135.1 144.0
94.1 166.9 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.1552 EIC Peaks
Counts

Counts

x105 Component x105 80.0

80.0 153.0
1.6 1
153.0 81.0
1.4
0.8
1.2 81.0 135.0
1 135.0 0.6 123.0
0.8 123.0
0.6 0.4
0.4
0.2
0.2
0 0
20.15 20.2 20.25 20.15 20.2 20.25
Acquisition Time (min) Acquisition Time (min)

Page 325 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.4984 4-Methoxyformanilide 7474.6 79.5 5470-34-8 C8H9NO2
Component RT: 20.4984
Counts

x102 151.0
0.9 108.1
0.8
0.7
0.6
0.5
0.4
0.3 80.1
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
4-Methoxyformanilide (NIST20.L)
Counts

x102 151.0
0.9
108.0
0.8
0.7
0.6
0.5
0.4
0.3
80.0 122.0
0.2
0.1 29.0 95.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (20.4748-20.5700 min, 9 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 94.0 110.0 151.0
0.2 123.0 135.2
0.1 144.0 252.9
166.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.4984 EIC Peaks
Counts

Counts

x103 Component x103 80.1

151.0 151.0
2.5 2.5
108.1 108.1
2 80.1 2

1.5 1.5

1 1

0.5 0.5

0 0
20.5 20.55 20.5 20.55
Acquisition Time (min) Acquisition Time (min)

Page 326 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.7056 Propanamide, N-phenyl- 61931.8 84.2 620-71-3 C9H11NO
Component RT: 20.7056
Counts

x102 93.0
0.9
0.8
0.7
0.6
149.0
0.5
0.4
0.3
0.2
0.1 120.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
Propanamide, N-phenyl- (NIST20.L)
Counts

x102 93.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 149.0
0.2 29.0
57.0 65.0
0.1 39.0 51.0 77.0
87.0 106.0 120.0 133.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (20.6717-20.7783 min, 11 scans) HH1.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5
80.1
0.4
149.1
0.3
0.2 160.1
0.1 110.0 120.1 135.1 185.1 195.1 207.0 252.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.7056 EIC Peaks
Counts

Counts

x104 Component x104 93.0

93.0 1.8 149.0
2.5 149.0 1.6 120.0
1.4
2 120.0 121.0
1.2
121.0 1 150.0
1.5
150.0 0.8
1 0.6
0.5 0.4
0.2
0 0
20.7 20.75 20.7 20.75
Acquisition Time (min) Acquisition Time (min)

Page 327 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.7115 8-Quinolinol, 5-amino- 23926.8 70.3 13207-66-4 C9H8N2O
Component RT: 20.7115
Counts

x102 80.0 160.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
8-Quinolinol, 5-amino- (NIST20.L)
Counts

x102 160.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 131.0
0.2
0.1 52.0 66.0 78.0 104.0
15.0 28.0 39.0 58.0 89.0 114.0 141.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (20.6866-20.8180 min, 12 scans) HH1.D
Counts

x102 93.1
0.9
0.8
0.7
0.6
0.5
80.1
0.4
149.1
0.3
0.2 160.1
0.1 110.0 120.1
135.0 185.1 195.1 252.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.7115 EIC Peaks
Counts

Counts

x104 Component x103 80.0

80.0 8 160.0
1 160.0 7 159.0
161.0 6 161.0
0.8
5
159.0
0.6 4
0.4 3
2
0.2 1
0 0
20.75 20.8 20.75 20.8
Acquisition Time (min) Acquisition Time (min)

Page 328 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.8666 Furo[2,3-c]pyridine, 2,7-dimethyl- 16843.5 68.1 69022-77-1 C9H9NO
Component RT: 20.8666
Counts

x102 118.0
0.9
0.8 147.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Furo[2,3-c]pyridine, 2,7-dimethyl- (NIST20.L)
Counts

x102 147.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 51.0
39.0
0.2 78.0 118.0
0.1 43.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
+ Scan (20.8458-20.9292 min, 8 scans) HH1.D
Counts

x102 93.0 118.1 147.0

0.9
0.8 81.0
0.7
0.6
106.0
0.5
0.4
0.3 131.1
0.2 161.0
178.9 196.3 253.0
0.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.8666 EIC Peaks
Counts

Counts

x103 Component x103 118.0

118.0 146.0
5 1.6
122.0 122.0
1.4
4 147.0 147.0
1.2
3 146.0 1
0.8
2
0.6
1 0.4
0.2
0
0
20.85 20.9 20.95 20.85 20.9 20.95
Acquisition Time (min) Acquisition Time (min)

Page 329 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.8666 4-(4,5-Dihydro-1H-imidazol-2- 16707.3 68.1 21381-61-3 C8H9N3
yl)pyridine
Component RT: 20.8666
Counts

x102 118.0
0.9
0.8 147.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
4-(4,5-Dihydro-1H-imidazol-2-yl)pyridine (NIST20.L)
Counts

x102 118.0
0.9
0.8
0.7
0.6 147.0
0.5
0.4 51.0
0.3 78.0
0.2 42.0
64.0 91.0
0.1 105.0
56.0 71.0 85.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
+ Scan (20.8447-20.9211 min, 8 scans) HH1.D
Counts

x102 93.0 118.1 147.0

0.9
0.8 81.0
0.7
0.6
106.0
0.5
0.4
0.3 131.1
0.2 161.0
178.9 196.3 253.0
0.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.8666 EIC Peaks
Counts

Counts

x103 Component x103 118.0

118.0 146.1
5 1.6
122.0 122.0
4 1.4
147.0 147.0
1.2
3 146.1 1
0.8
2
0.6
1 0.4
0.2
0
0
20.85 20.9 20.95 20.85 20.9 20.95
Acquisition Time (min) Acquisition Time (min)

Page 330 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.9635 Isoquinoline, 1-hydrazino- 23758.6 55.4 1000362-59-9 C9H9N3
Component RT: 20.9635
Counts

x102 142.1
0.9
0.8 80.1
0.7 129.0
0.6
0.5
159.0
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Isoquinoline, 1-hydrazino- (NIST20.L)
Counts

x102 159.0
0.9
0.8
129.0
0.7
0.6
0.5
0.4
0.3 115.0
0.2 102.0 142.0
51.0 62.0 75.0
0.1 39.044.0 88.0
33.0 57.0 69.0 82.0 98.0 109.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (20.9336-21.0425 min, 10 scans) HH1.D
Counts

x102 80.1
129.0 142.0
0.9
0.8
0.7 110.0 159.1
0.6 91.0
0.5
0.4 101.0 135.0
0.3 120.1 179.2
0.2 153.2 253.1
0.1 196.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.9635 EIC Peaks
Counts

Counts

x104 Component x103 142.1

142.1 80.1
0.8 2.25
80.1 2 129.0
0.7
0.6 129.0 1.75 130.1
0.5 1.5
130.1 159.0
0.4 1.25
159.0 1
0.3
0.75
0.2
0.5
0.1 0.25
0 0
20.95 21 20.95 21
Acquisition Time (min) Acquisition Time (min)

Page 331 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.9678 4-Amino-1-naphthol 17837.2 73.7 2834-90-4 C10H9NO
Component RT: 20.9678
Counts

x102 80.0
0.9
0.8 159.0
0.7
130.0
0.6
0.5
0.4
0.3
0.2
0.1 143.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
4-Amino-1-naphthol (NIST20.L)
Counts

x102 130.0 159.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 77.0 103.0
0.1 51.0 65.0 80.0
28.0 39.0 89.0 115.0 140.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (20.9361-21.0027 min, 7 scans) HH1.D
Counts

x102 80.1
142.0
0.9
0.8 129.0
0.7 110.0 159.1
0.6
0.5 94.1
0.4
0.3 120.1 179.2
135.0
0.2 253.1
0.1 153.1
196.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.9678 EIC Peaks
Counts

Counts

x103 Component x103 80.0

80.0 2.25 130.0
6 159.0 2 159.0
5 1.75
130.0 143.0
1.5
4 158.0 1.25 158.0
3 143.0 1
2 0.75
1 0.5
0.25
0 0
20.95 21 20.95 21
Acquisition Time (min) Acquisition Time (min)

Page 332 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.1280 Phenylphosphoric acid 773563.8 79.0 701-64-4 C6H7O4P
Component RT: 21.1280
Counts

x102 94.1
0.9
0.8
0.7
0.6
174.1
0.5
0.4
0.3
0.2
0.1 80.1
87.1 106.1 117.0 133.1 156.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Phenylphosphoric acid (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
39.0 66.0
0.2 174.0
0.1 51.0 77.0 158.0
18.0 27.0 109.0 119.0 131.0 140.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.0958-21.2578 min, 16 scans) HH1.D
Counts

x102 94.1
0.9 174.1
0.8
0.7
0.6
0.5
0.4
0.3
0.2 80.1
0.1 106.1 117.0
87.0 131.1 146.1 158.1 183.1 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.1280 EIC Peaks
Counts

Counts

x105 Component x105 94.1

94.1 174.1
4 2
174.1 1.75 80.1
3.5
3 80.1 1.5 95.1
2.5 95.1 1.25 175.1
2 1
175.1
1.5 0.75
1 0.5
0.5 0.25
0 0
21.15 21.2 21.15 21.2
Acquisition Time (min) Acquisition Time (min)

Page 333 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.1431 Valylvaline, N,N'dimethyl-N'- 38738.4 81.0 1000329-06-8 C26H50N2O5
ethoxycarbonyl-, undecyl ester
Component RT: 21.1431
Counts

x102 158.1
0.9
0.8
0.7
0.6
130.1
0.5
0.4
0.3
0.2
0.1 89.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Valylvaline, N,N'dimethyl-N'-ethoxycarbonyl-, undecyl ester (NIST20.L)
Counts

x102 158.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 130.0
42.0 70.0 86.0 112.0 186.0 425.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
+ Scan (21.1076-21.2578 min, 15 scans) HH1.D
Counts

x102 94.1
0.9 174.1
0.8
0.7
0.6
0.5
0.4
0.3
0.2 80.1
0.1 106.1 117.0
87.0 131.1 146.1 158.1 183.1 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.1431 EIC Peaks
Counts

Counts

x104 Component x104 158.1

158.1 130.1
1.6 0.9
1.4 130.1 0.8 159.0
1.2 159.0 0.7 89.0
0.6
1 89.0 0.5
0.8
0.4
0.6 0.3
0.4 0.2
0.2 0.1
0 0
21.15 21.2 21.15 21.2
Acquisition Time (min) Acquisition Time (min)

Page 334 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.3039 Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, 25385.3 84.8 25471-69-6 C8H11NO2
hexahydro-,
(2a.alpha.,7a.alpha.,7b.alpha.)-
Component RT: 21.3039
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5 152.1
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, hexahydro-, (2a.alpha.,7a.alpha.,7b.alpha.)- (NIST20.L)
Counts

x102 82.0
0.9
0.8
0.7
0.6
0.5
0.4 153.0
0.3 41.0
28.0
0.2
55.0
0.1 69.0 106.0 125.0 133.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (21.2782-21.3904 min, 12 scans) HH1.D
Counts

x102 136.1
0.9
0.8
0.7
0.6
0.5 82.1 94.1
0.4
0.3
0.2 153.1
121.0
0.1 160.1
174.0 194.9 253.0 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.3039 EIC Peaks
Counts

Counts

x104 Component x103 82.1

82.1 152.1
0.8 4
152.1 80.1
0.7 3.5
0.6 80.1 3 153.1
0.5 153.1 2.5
0.4 2
0.3 1.5
0.2 1
0.1 0.5
0 0
21.3 21.35 21.4 21.3 21.35 21.4
Acquisition Time (min) Acquisition Time (min)

Page 335 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.3825 Benzene, 1-(bromomethyl)-3-nitro- 29688.3 88.6 3958-57-4 C7H6BrNO2
Component RT: 21.3825
Counts

x102 136.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 89.0
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Benzene, 1-(bromomethyl)-3-nitro- (NIST20.L)
Counts

x102 136.0
0.9
0.8
0.7
0.6
0.5 90.0
0.4
0.3
0.2 63.0
0.1 30.0 39.0 51.0 78.0 171.0 217.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (21.3394-21.4924 min, 16 scans) HH1.D
Counts

x102 136.1
0.9
94.1
0.8
0.7
0.6
0.5
0.4
84.1
0.3
0.2 110.0
0.1 152.1 195.1
171.1
207.0 252.8 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.3825 EIC Peaks
Counts

Counts

x104 Component x103 136.0

136.0 8 89.0
1 89.0 7 90.0
90.0 6 137.0
0.8
137.0 5
0.6 4
0.4 3
2
0.2
1
0 0
21.4 21.45 21.4 21.45
Acquisition Time (min) Acquisition Time (min)

Page 336 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5061 But-3-yn-1-ylidene(2-phenylethyl)amine 8940.0 68.2 1000486-93-7 C12H13N
(isomer 2)
Component RT: 21.5061
Counts

x102 171.0
0.9
0.8
0.7 91.0
0.6
0.5
0.4
80.0
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
But-3-yn-1-ylidene(2-phenylethyl)amine (isomer 2) (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4 171.0
0.3
0.2 53.0
91.0 104.0
0.1 39.0 65.0 77.0
26.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.4823-21.5633 min, 7 scans) HH1.D
Counts

x102 118.1
0.9
0.8
0.7
0.6 147.1
0.5
0.4 91.1
0.3 80.1
177.1 186.1
0.2 104.0
0.1 126.0 136.0 161.0 171.1 195.0 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.5061 EIC Peaks
Counts

Counts

x103 Component x103 80.0

4 171.0 3.5 91.0

3.5 91.0 3 171.0
3 80.0 2.5
2.5
2
2
1.5
1.5
1 1
0.5 0.5
0 0
21.5 21.52 21.54 21.48 21.5 21.52 21.54
Acquisition Time (min) Acquisition Time (min)

Page 337 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5127 2-Indolinone, 1-methyl- 65911.0 75.9 61-70-1 C9H9NO
Component RT: 21.5127
Counts

x102 118.0
0.9 147.0
0.8
0.7
0.6
0.5
0.4
0.3 91.1 104.0
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
2-Indolinone, 1-methyl- (NIST20.L)
Counts

x102 147.0
118.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 91.0
51.0 78.0
0.1 39.0 59.0 65.0 104.0 132.0
32.0 45.0 96.0 111.0 139.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (21.4822-21.5740 min, 10 scans) HH1.D
Counts

x102 118.1
0.9
0.8
0.7
0.6 147.1
0.5 80.1
0.4 93.0
0.3 84.1 106.1
177.1 186.1
0.2 132.1 161.1
0.1 171.1
195.0 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.5127 EIC Peaks
Counts

Counts

x104 Component x104 118.0

3 118.0 1 147.0
147.0 91.1
2.5 0.8
91.1 104.0
2
104.0 0.6 177.1
1.5
177.1 0.4
1
0.5 0.2

0 0
21.5 21.55 21.6 21.5 21.55 21.6
Acquisition Time (min) Acquisition Time (min)

Page 338 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5677 1,4-Dihydrobenzo[e][1,2,4]triazepin-5- 9408.8 72.8 57711-25-8 C8H7N3O
one
Component RT: 21.5677
Counts

x102 161.0
0.9
0.8 132.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
1,4-Dihydrobenzo[e][1,2,4]triazepin-5-one (NIST20.L)
Counts

x102 132.0
161.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 77.0
0.2 43.0 50.0
104.0
90.0
0.1 28.0 39.0 57.0 63.0 69.0 83.0 97.0 119.0 146.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (21.5438-21.6203 min, 7 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6 151.0
0.5
0.4 106.0
0.3
0.2 80.1 161.1
118.0 132.0
0.1 179.1 253.0
141.1 195.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.5677 EIC Peaks
Counts

Counts

x103 Component x103 161.0

5 161.0 132.0
132.0 2.5 162.0
4
162.0 2
3
1.5
2 1
1 0.5

0 0
21.56 21.58 21.6 21.56 21.58 21.6
Acquisition Time (min) Acquisition Time (min)

Page 339 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5818 N-Phenylglycine 39513.9 75.3 103-01-5 C8H9NO2
Component RT: 21.5818
Counts

x102 151.0
0.9
0.8
0.7 93.0 106.0
0.6
0.5
0.4
0.3
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
N-Phenylglycine (NIST20.L)
Counts

x102 106.0
0.9
0.8
0.7
0.6
0.5
151.0
0.4
77.0
0.3
0.2 45.0 51.0
0.1 65.0 93.0
42.0 74.0 84.0 99.0 113.0 121.0 127.0 134.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (21.5536-21.6353 min, 9 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6 151.0
0.5
0.4 106.0
0.3
0.2 80.1 161.1
118.0 132.0
0.1 179.1 253.0
195.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.5818 EIC Peaks
Counts

Counts

x104 Component x104 151.0

151.0 106.0
2 0.8
1.75 93.0 93.0
0.7
1.5 106.0 0.6 107.0
1.25 107.0 0.5
1 0.4
0.75 0.3
0.5 0.2
0.25 0.1
0
21.6 21.6
Acquisition Time (min) Acquisition Time (min)

Page 340 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5826 Benzeneacetic acid, 4-amino- 27959.7 82.3 1197-55-3 C8H9NO2
Component RT: 21.5826
Counts

x102 151.0
0.9
0.8 106.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Benzeneacetic acid, 4-amino- (NIST20.L)
Counts

x102 106.0
0.9
0.8
0.7
0.6
0.5
0.4
151.0
0.3
0.2
0.1 77.0
14.0 28.0 39.0 53.0 63.0 71.0 89.0 122.0 133.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (21.5536-21.6353 min, 9 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6 151.0
0.5
0.4 106.0
0.3
0.2 80.1 161.1
118.0 132.0
0.1 179.1 253.0
195.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.5826 EIC Peaks
Counts

Counts

x104 Component x104 151.0

151.0 106.1
0.8
1.4 106.1 107.1
0.7
1.2
107.1 0.6
1
0.5
0.8
0.4
0.6
0.3
0.4
0.2
0.2 0.1
0
21.6 21.58 21.6 21.62
Acquisition Time (min) Acquisition Time (min)

Page 341 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7032 Benzenesulfonic acid, 2,5-diamino- 32400.0 64.4 88-45-9 C6H8N2O3S
Component RT: 21.7032
Counts

x102 108.1
0.9
0.8
0.7 188.1
0.6
0.5
0.4
0.3 80.1
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Benzenesulfonic acid, 2,5-diamino- (NIST20.L)
Counts

x102 64.0
0.9
0.8
0.7
0.6
0.5 108.0
48.0
0.4
0.3
0.2 80.0
27.0
0.1 44.0 53.0 188.0
32.0 91.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (21.6763-21.7667 min, 8 scans) HH1.D
Counts

x102 108.1
0.9
0.8
0.7 161.1 188.1
0.6 118.1
0.5 94.0 132.1
80.1
0.4
84.1
0.3
0.2
0.1 153.1 171.2
141.0 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.7032 EIC Peaks
Counts

Counts

x104 Component x104 108.1

108.1 188.1
1.8 0.8
1.6 188.1 0.7 80.1
1.4 80.1 0.6 189.2
1.2 0.5
189.2 109.1
1 0.4
0.8 109.1
0.3
0.6
0.4 0.2
0.2 0.1
0 0
21.7 21.7 21.72 21.74
Acquisition Time (min) Acquisition Time (min)

Page 342 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7032 Benzenesulfonamide, 3-amino-4- 33606.7 64.5 98-32-8 C6H8N2O3S
hydroxy-
Component RT: 21.7032
Counts

x102 108.0
0.9
0.8
188.0
0.7
0.6
0.5
0.4
0.3 80.0
0.2
0.1
0
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Benzenesulfonamide, 3-amino-4-hydroxy- (NIST20.L)
Counts

x102 188.0
0.9 108.0
0.8
0.7
0.6
0.5 81.0
0.4 53.0
0.3
0.2 124.0
0.1 63.0 96.0 172.0
156.0
0
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (21.6761-21.7679 min, 10 scans) HH1.D
Counts

x102 108.1
0.9
0.8
0.7 161.1 188.1
0.6 94.1 118.1
0.5 132.1
80.1
0.4
84.1
0.3
0.2
153.1 171.2
0.1 141.0 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.7032 EIC Peaks
Counts

Counts

x104 Component x104 108.0

108.0 188.0
0.8
1.75 188.0 80.0
0.7
1.5
80.0 0.6 189.0
1.25 0.5
189.0 109.0
1 0.4
109.0
0.75 0.3
0.5 0.2
0.25 0.1
0 0
21.7 21.75 21.7 21.725 21.75
Acquisition Time (min) Acquisition Time (min)

Page 343 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7268 1-Methyl-3,4-dihydro-1H-quinolin-2-one 25534.6 75.4 826-72-2 C10H11NO
Component RT: 21.7268
Counts

x102 161.0
0.9
0.8
0.7
118.0 132.0
0.6
0.5
0.4
91.1
0.3
0.2
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
1-Methyl-3,4-dihydro-1H-quinolin-2-one (NIST20.L)
Counts

x102 118.0
0.9 161.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2 91.0 132.0
0.1 44.0 51.0 65.0 77.0
39.0 103.0 144.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (21.6866-21.7679 min, 8 scans) HH1.D
Counts

x102 108.1
0.9
0.8
0.7 161.1 188.1
0.6 118.1
0.5 94.0 132.1
80.1
0.4
0.3
0.2
98.0 153.1 171.2
0.1 141.0 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.7268 EIC Peaks
Counts

Counts

x104 Component x103 161.0

161.0 5 118.0
1.2 118.0 4.5 132.0
1 4
132.0 3.5 91.1
0.8 91.1 3 117.0
0.6 2.5
117.0
2
0.4 1.5
0.2 1
0.5
0
21.7 21.75 21.7 21.725 21.75
Acquisition Time (min) Acquisition Time (min)

Page 344 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.8019 Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, 417158.6 89.8 25471-69-6 C8H11NO2
hexahydro-,
(2a.alpha.,7a.alpha.,7b.alpha.)-
Component RT: 21.8019
Counts

x102 82.0
0.9
0.8
0.7
0.6
0.5
0.4
153.0
0.3
0.2
0.1 125.0
96.0 108.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, hexahydro-, (2a.alpha.,7a.alpha.,7b.alpha.)- (NIST20.L)
Counts

x102 82.0
0.9
0.8
0.7
0.6
0.5
0.4 153.0
0.3 41.0
28.0
0.2
55.0
0.1 69.0 106.0 125.0 133.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (21.7690-21.9821 min, 21 scans) HH1.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
0.4
103.1 153.1
0.3
0.2
93.0 121.1 138.0
0.1 163.1
189.0 216.2 253.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.8019 EIC Peaks
Counts

Counts

x105 Component x104 82.0

82.0 153.0
1.2 153.0 6 152.0
1 152.0 5 81.0
0.8 81.0 4 125.0
0.6 125.0 3
0.4 2
0.2 1
0
21.8 21.85 21.9 21.95 21.8 21.85 21.9 21.95
Acquisition Time (min) Acquisition Time (min)

Page 345 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.8159 1H-Pyrazole, 1-[2-(4- 7497.8 63.7 1000302-33-6 C13H15FN2O
fluorophenoxy)ethyl]-3,5-dimethyl-
Component RT: 21.8159
Counts

x102 123.0
0.9
0.8
0.7
0.6
111.0
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
1H-Pyrazole, 1-[2-(4-fluorophenoxy)ethyl]-3,5-dimethyl- (NIST20.L)
Counts

x102 123.0
0.9
0.8
0.7
0.6
0.5
0.4 109.0
0.3
42.0
0.2
0.1 55.0 68.0 82.0 95.0 234.0
33.0 133.0 151.0 176.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (21.7876-21.8640 min, 8 scans) HH1.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
0.4
153.1
0.3
0.2
0.1 103.0 125.1
168.1 189.0 216.2 253.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.8159 EIC Peaks
Counts

Counts

x103 Component x103 123.0

123.0 109.0
4 2.25
3.5 111.0 111.0
2
3 109.0 1.75
2.5 1.5
2 1.25
1.5 1
1 0.75
0.5 0.5
0
21.8 21.82 21.84 21.8 21.82 21.84
Acquisition Time (min) Acquisition Time (min)

Page 346 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.8676 Benzoic acid, 4-hydroxy- 100329.4 85.9 99-96-7 C7H6O3
Component RT: 21.8676
Counts

x102 138.0
0.9
121.1
0.8
0.7
0.6
0.5
0.4
0.3 93.1
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Benzoic acid, 4-hydroxy- (NIST20.L)
Counts

x102 121.0
138.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 93.0
65.0
0.2 39.0
0.1
18.0 27.0 50.0 55.0 69.0 74.0 81.0 110.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (21.7910-22.1658 min, 37 scans) HH1.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
0.4
103.1 153.1
0.3
0.2
93.0 121.1 138.0
0.1 163.1 191.2 253.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.8676 EIC Peaks
Counts

Counts

x104 Component x103 138.0

138.0 121.1
1.2 6
121.1 93.1
1 93.1 5 195.1
0.8 195.1 4
0.6 3
0.4 2
0.2 1
0 0
21.9 22 22.1 21.9 22 22.1
Acquisition Time (min) Acquisition Time (min)

Page 347 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.8917 1H-1,3-Benzimidazole-5,6-diamine, 1,2- 16681.6 63.3 1000319-10-3 C9H12N4
dimethyl-
Component RT: 21.8917
Counts

x102 175.1
0.9
0.8
0.7
0.6
0.5
0.4 148.1 165.1
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
1H-1,3-Benzimidazole-5,6-diamine, 1,2-dimethyl- (NIST20.L)
Counts

x102 176.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 161.0
0.2
0.1 42.0 148.0
52.0 66.0 80.0 88.0 107.0 120.0 134.0
33.0 171.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.8628-21.9487 min, 8 scans) HH1.D
Counts

x102 82.1
0.9
0.8
0.7
0.6 103.1
0.5
0.4
0.3
138.0
0.2 94.1 121.0 152.1
0.1 175.1
193.0 252.9 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.8917 EIC Peaks
Counts

Counts

x104 Component x103 175.1

175.1 176.1
1 4
176.1 148.1
3.5
0.8 165.1 165.1
3
0.6 148.1 2.5 161.0
161.0 2
0.4 1.5
0.2 1
0.5
0 0
21.9 21.95 21.9 21.95
Acquisition Time (min) Acquisition Time (min)

Page 348 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.9388 .delta.2-1,3,4-Oxadiazolin-5-one, 2-(4- 18213.6 74.2 2845-82-1 C7H5N3O2
pyridyl)-
Component RT: 21.9388
Counts

x102 163.1
0.9
0.8
0.7
0.6
106.1
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
.delta.2-1,3,4-Oxadiazolin-5-one, 2-(4-pyridyl)- (NIST20.L)
Counts

x102 163.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
78.0
0.2 119.0
51.0 106.0
0.1
28.0 38.0 44.0 64.0 92.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (21.9119-21.9923 min, 8 scans) HH1.D
Counts

x102 103.0
0.9
0.8 82.1
0.7
0.6
0.5
0.4 163.1
94.1 177.1
0.3
121.0 138.0
0.2
0.1
188.9 206.2 252.9 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.9388 EIC Peaks
Counts

Counts

x104 Component x103 163.1

163.1 106.1
6
106.1 164.1
0.8 5
164.1
0.6 4
3
0.4
2
0.2
1
0 0
21.92 21.94 21.96 21.98 21.92 21.94 21.96 21.98
Acquisition Time (min) Acquisition Time (min)

Page 349 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.9532 5,6-Dimethoxyindole 9351.2 59.7 14430-23-0 C10H11NO2
Component RT: 21.9532
Counts

x102 177.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 104.0
0.2 162.1
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
5,6-Dimethoxyindole (NIST20.L)
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5 162.0
0.4
0.3
0.2 134.0
119.0
0.1 91.0 106.0
15.0 28.0 39.0 50.0 63.0 76.0 149.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (21.9254-21.9821 min, 6 scans) HH1.D
Counts

x102 82.1 103.1

0.9
0.8
0.7
0.6
163.1
0.5 94.1 177.1
0.4 153.1
0.3 121.0
0.2 138.0
0.1
188.9 207.1 253.0 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.9532 EIC Peaks
Counts

Counts

x103 Component x103 177.1

5 177.1 104.0
104.0 3.5 162.1
4 3
162.1
2.5
3
2
2 1.5
1
1
0.5
0 0
21.9 21.95 21.9 21.925 21.95
Acquisition Time (min) Acquisition Time (min)

Page 350 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.9967 4-(Trifluoromethyl)benzyl alcohol, 2- 17097.5 75.0 1000394-90-1 C13H17F3O2
methylbutyl ether
Component RT: 21.9967
Counts

x102 175.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 95.1
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
4-(Trifluoromethyl)benzyl alcohol, 2-methylbutyl ether (NIST20.L)
Counts

x102 175.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 57.0
0.1 29.0 41.0 51.0 69.0 89.0 109.0
15.0 127.0 161.0 188.0 202.0 215.0 244.0 262.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
+ Scan (21.9662-22.1146 min, 14 scans) HH1.D
Counts

x102 82.1
0.9
0.8 103.0
0.7
0.6
0.5
0.4 121.0
138.0
0.3 91.1
177.1
0.2
0.1 191.2
253.1 326.9 404.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.9967 EIC Peaks
Counts

Counts

x104 Component x103 175.1

175.1 177.1
0.9
177.1 3.5 95.1
0.8
0.7 3
176.1 176.1
0.6 2.5
95.1
0.5 2
0.4 1.5
0.3
1
0.2
0.1 0.5
0 0
22 22.05 22 22.05
Acquisition Time (min) Acquisition Time (min)

Page 351 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.1012 Trimethylsilyl dimethylphosphinate 52548.0 81.2 42346-36-1 C5H15O2PSi
Component RT: 22.1012
Counts

x102 151.0
0.9
0.8 121.1
0.7
0.6
0.5 107.1
0.4 91.1 166.1
0.3
0.2 95.1
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
Trimethylsilyl dimethylphosphinate (NIST20.L)
Counts

x102 151.0
0.9
0.8 73.0
0.7
0.6
0.5
0.4
0.3
77.0
0.2 45.0 121.0 166.0
0.1 59.0 68.0 91.0
15.0 29.0 107.0 135.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (22.0760-22.1658 min, 9 scans) HH1.D
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5
0.4 103.1
0.3 151.1
121.1
0.2 91.0 169.1
0.1 138.1 191.2
161.0 200.2 225.1 240.2 253.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.1012 EIC Peaks
Counts

Counts

x104 Component x103 151.0

2 151.0 6 121.1
1.75 121.1 5 107.1
1.5 107.1 105.0
1.25 4
105.0 166.1
1 3
166.1
0.75 2
0.5
0.25 1
0 0
22 22.05 22.1 22 22.05 22.1
Acquisition Time (min) Acquisition Time (min)

Page 352 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.2872 Phenol, 2,2'-oxybis- 36172.5 54.0 15764-52-0 C12H10O3
Component RT: 22.2872
Counts

x102 94.1
0.9
0.8 86.0
0.7
0.6
0.5 202.1
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Phenol, 2,2'-oxybis- (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
202.0
0.6
0.5
0.4
0.3 109.0
0.2 39.0
65.0 81.0
0.1 52.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (22.2678-22.3494 min, 9 scans) HH1.D
Counts

x102 111.1
0.9
0.8
0.7 177.1
83.1
0.6
0.5
0.4
0.3
0.2
0.1 94.1 137.1 146.1 155.1
103.1 117.0 168.1 202.2 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.2872 EIC Peaks
Counts

Counts

x104 Component x104 94.1

94.1 1.8 86.0
2 1.6
86.0 202.1
1.75 1.4
1.5 202.1
1.2
1.25 1
1 0.8
0.75 0.6
0.5 0.4
0.25 0.2
0 0
22.3 22.4 22.5 22.28 22.3 22.32 22.34
Acquisition Time (min) Acquisition Time (min)

Page 353 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.3136 Homovanillyl alcohol 52813.3 83.6 2380-78-1 C9H12O3
Component RT: 22.3136
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 168.0
0.2
122.0
0.1
162.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
Homovanillyl alcohol (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
168.0
0.2 122.0
0.1 51.0 66.0 77.0 94.0
31.0 39.0 107.0 150.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (22.2868-22.4004 min, 12 scans) HH1.D
Counts

x102 111.1
0.9
0.8
0.7
0.6 83.1
0.5 177.1
0.4
0.3
0.2
0.1 94.1
103.1 117.0 137.1 146.1 155.1 168.1 186.0 202.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.3136 EIC Peaks
Counts

Counts

x104 Component x104 137.0

137.0 168.0
2.5
168.0 1.4 138.0
2 1.2
138.0 122.0
1
1.5 122.0 162.0
0.8
1 162.0
0.6

0.5 0.4
0.2
0 0
22.3 22.35 22.4 22.3 22.35
Acquisition Time (min) Acquisition Time (min)

Page 354 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.3567 3-Amino-5-(furan-2-yl)cyclohex-2-en-1- 1618086.8 59.3 90921-87-2 C10H11NO2
one
Component RT: 22.3567
Counts

x102 111.1
0.9 177.1
0.8
0.7
0.6
0.5 83.1
0.4
0.3
0.2
0.1 80.1 94.1 146.1 160.1
103.1 117.0 130.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
3-Amino-5-(furan-2-yl)cyclohex-2-en-1-one (NIST20.L)
Counts

x102 83.0
0.9
0.8
0.7
0.6
0.5 177.0
0.4 55.0
0.3
0.2 39.0
65.0 94.0
0.1 29.0 77.0 120.0 148.0
106.0 132.0 160.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (22.3195-22.4310 min, 11 scans) HH1.D
Counts

x102 111.1
0.9
0.8
0.7
83.1
0.6
0.5 177.1
0.4
0.3
0.2
0.1 94.1 155.1
130.1 168.0 186.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.3567 EIC Peaks
Counts

Counts

x106 Component x105 111.1

111.1 177.1
0.9
177.1 2.5 83.1
0.8
0.7 83.1 2 110.1
0.6
110.1 1.5 178.1
0.5
0.4 178.1
0.3 1
0.2 0.5
0.1
0
22.3 22.4 22.35 22.4
Acquisition Time (min) Acquisition Time (min)

Page 355 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.4844 Acrylamide, N-(2-pentyl)-N-isobutyl- 112819.9 67.1 1000490-32-0 C12H23NO
Component RT: 22.4844
Counts

x102 84.0 154.0

0.9
0.8
0.7
0.6
0.5 100.0
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Acrylamide, N-(2-pentyl)-N-isobutyl- (NIST20.L)
Counts

x102 100.0
0.9
0.8
0.7
0.6 154.0
0.5 55.0
0.4
0.3
0.2 84.0
0.1 27.0 43.0 128.0
63.0 72.0 91.0 112.0 140.0 168.0 182.0 197.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (22.4468-22.5407 min, 9 scans) HH1.D
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 195.1
155.1
0.2
103.1 125.1 148.1
0.1 177.1
216.0 252.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.4844 EIC Peaks
Counts

Counts

x104 Component x104 84.0

154.0 100.0
1.2 0.8
84.0 0.7 154.0
1
100.0 0.6
0.8
0.5
0.6 0.4
0.4 0.3
0.2 0.2
0.1
0
22.4 22.6 22.3 22.4 22.5 22.6
Acquisition Time (min) Acquisition Time (min)

Page 356 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.4909 2-Cyanoquinoxaline 535418.6 64.4 7483-33-2 C9H5N3
Component RT: 22.4909
Counts

x102 155.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 84.1 103.1
0.1
168.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
2-Cyanoquinoxaline (NIST20.L)
Counts

x102 155.0
0.9
0.8
0.7
0.6
0.5
103.0
0.4
0.3 76.0
0.2
50.0
0.1
28.0 38.0 57.0 64.0 88.0 128.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (22.4468-22.5407 min, 9 scans) HH1.D
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 195.1
155.1
0.2
103.1 125.1 148.1
0.1 177.1
216.0 252.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.4909 EIC Peaks
Counts

Counts

x104 Component x104 155.1

155.1 103.1
3 1.2
154.1 84.1
2.5 84.1 1 100.0
2 103.1 0.8 154.1
1.5 100.0 0.6
1 0.4
0.5 0.2
0
22.2 22.4 22.6 22.2 22.4 22.6
Acquisition Time (min) Acquisition Time (min)

Page 357 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5312 1-[2-Oxo-2-(3,4,5- 538431.9 62.8 1000305-52-0 C16H17NO5
trimethoxyphenyl)ethyl]-2(1H)-
pyridinone
Component RT: 22.5312
Counts

x102 80.1
0.9
0.8
195.1
0.7
0.6
0.5
0.4
0.3 148.1
0.2 125.1
0.1 94.1106.1 139.0 166.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
1-[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2(1H)-pyridinone (NIST20.L)
Counts

x102 195.0
0.9
0.8
0.7
0.6
0.5 53.0
0.4
0.3 80.0
0.2 66.0
39.0 109.0 303.0
0.1 92.0 137.0 152.0 167.0
181.0 208.0 274.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (22.4820-22.5840 min, 11 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4 195.1
0.3 155.1
0.2 177.1
0.1 94.1 110.1 125.1 148.1
166.1 204.1 253.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.5312 EIC Peaks
Counts

Counts

x105 Component x104 80.1

3 80.1 195.1
6
2.5 195.1 83.1
81.1 5 81.1
2
148.1 4 148.1
1.5 3
83.1
1 2
0.5 1
0 0
22.5 22.6 22.5 22.55
Acquisition Time (min) Acquisition Time (min)

Page 358 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5645 4-Aminopyrido[3,2-c]pyridazine 22802.1 71.6 1000326-89-7 C7H6N4
Component RT: 22.5645
Counts

x102 146.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 117.0
91.0
0.2
0.1
0
40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
4-Aminopyrido[3,2-c]pyridazine (NIST20.L)
Counts

x102 146.0
0.9
0.8
0.7
0.6
0.5 91.0
0.4 64.0
0.3
0.2 78.0
0.1 51.0 57.0 71.0 118.0
0
40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
+ Scan (22.5432-22.6344 min, 9 scans) HH1.D
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
177.1
0.2 155.1
195.1
0.1 94.1 108.1 127.1 166.1 204.0 253.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.5645 EIC Peaks
Counts

Counts

x104 Component x104 146.0

146.0 117.0
1.4
117.0 91.0
1.2 0.8
1 91.0 180.0
180.0 0.6
0.8
0.6 0.4
0.4
0.2
0.2
0 0
22.5 22.55 22.6 22.56 22.58 22.6
Acquisition Time (min) Acquisition Time (min)

Page 359 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5916 6-Fluoro-4-hydroxy-2-methylquinoline 57327.8 71.5 15912-68-2 C10H8FNO
Component RT: 22.5916
Counts

x102 177.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 148.1
0.2
0.1 133.1
162.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
6-Fluoro-4-hydroxy-2-methylquinoline (NIST20.L)
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5 148.0
0.4
0.3
0.2
0.1 101.0 138.0
42.0 51.0 57.0 67.0 75.0 82.0 89.0 121.0 128.0 162.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (22.5432-22.6657 min, 13 scans) HH1.D
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 155.1 177.1
103.0 148.1 195.1
0.1 127.1
166.1 205.0 253.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.5916 EIC Peaks
Counts

Counts

x104 Component x104 177.1

177.1 148.1
2
2.5 148.1 1.75 133.1
2 178.1 1.5 178.1
133.1 1.25 162.1
1.5
1
162.1
1 0.75
0.5
0.5
0.25
0
22.55 22.6 22.6 22.65
Acquisition Time (min) Acquisition Time (min)

Page 360 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7119 Butyric Acid, TBDMS derivative 393406.3 64.8 1000333-13-6 C10H22O2Si
Component RT: 22.7119
Counts

x102 145.0
0.9
0.8
0.7
0.6
0.5 94.0
0.4
0.3 115.0
0.2
0.1 85.0
158.0 175.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Butyric Acid, TBDMS derivative (NIST20.L)
Counts

x102 145.0
0.9
75.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 41.0 57.0 115.0
15.0 29.0 85.0 101.0 129.0 159.0 171.0 187.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (22.6497-22.9105 min, 26 scans) HH1.D
Counts

x102 145.0
0.9
0.8 83.1
0.7
0.6
0.5
94.1
0.4 112.0
0.3
0.2 103.0 155.1
0.1 127.0 177.1 195.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.7119 EIC Peaks
Counts

Counts

x104 Component x104 145.0

145.0 94.0
7 3
94.0 115.0
6
2.5
5 115.0 116.0
116.0 2 85.0
4
3 85.0 1.5

2 1
1 0.5
0
22.7 22.8 22.7 22.8
Acquisition Time (min) Acquisition Time (min)

Page 361 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7163 Pyrrole, 2-methyl-5-phenyl- 44515.2 70.6 3042-21-5 C11H11N
Component RT: 22.7163
Counts

x102 115.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 156.0
0.2
0.1
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
Pyrrole, 2-methyl-5-phenyl- (NIST20.L)
Counts

x102 156.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 77.0 104.0 115.0 128.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (22.6657-22.8289 min, 17 scans) HH1.D
Counts

x102 145.0
0.9
0.8
0.7 83.1
0.6
0.5
0.4 94.1
0.3
0.2 116.1 155.1
103.0
0.1 127.0 177.1 195.0 252.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.7163 EIC Peaks
Counts

Counts

x104 Component x104 115.0

115.0 1 156.0
1.2
156.0 158.0
1 0.8
158.0 157.0
0.8 0.6
157.0
0.6
0.4
0.4
0.2 0.2

0 0
22.7 22.75 22.8 22.7 22.75 22.8
Acquisition Time (min) Acquisition Time (min)

Page 362 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7419 3-Acetyl-1H-pyrroline 137397.4 79.1 1072-82-8 C6H7NO
Component RT: 22.7419
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
109.1
0.2
0.1 91.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
3-Acetyl-1H-pyrroline (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
109.0
0.5
0.4 66.0
0.3 39.0
0.2
0.1 27.0 43.0 47.0 53.0
33.0 57.0 63.0 80.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (22.7065-22.7881 min, 9 scans) HH1.D
Counts

x102 145.0
0.9
0.8
0.7
0.6
0.5
83.1
0.4 94.1
0.3
0.2 115.0
0.1 155.1
127.0 177.1 197.1 253.0 327.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.7419 EIC Peaks
Counts

Counts

x104 Component x104 94.1

94.1 1.4 109.1
2.25
2 95.1 1.2 95.1
1.75 109.1 1 179.0
1.5
1.25 179.0 0.8 123.1
1 123.1 0.6
0.75 0.4
0.5
0.25 0.2
0 0
22.7 22.75 22.8 22.7 22.75 22.8
Acquisition Time (min) Acquisition Time (min)

Page 363 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.8351 5-(1H-Pyrazol-3-yl)-1H-1,2,3,4-tetrazole 12684.8 81.9 1000489-25-2 C4H4N6
Component RT: 22.8351
Counts

x102 136.0
0.9
0.8
0.7 108.0
0.6
0.5
0.4
0.3
0.2 80.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
5-(1H-Pyrazol-3-yl)-1H-1,2,3,4-tetrazole (NIST20.L)
Counts

x102 108.0 136.0

0.9
29.0
0.8
0.7 52.0
0.6
0.5
0.4 80.0
0.3 40.0
0.2 94.0
0.1 66.0
12.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (22.8085-22.9003 min, 10 scans) HH1.D
Counts

x102 112.0
0.9
0.8
0.7
0.6 83.1
0.5
0.4
0.3 118.1
94.0 103.0 145.1
0.2 155.1
0.1 126.0 136.0 177.1
189.0 198.0 212.2 225.0 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.8351 EIC Peaks
Counts

Counts

x103 Component x103 108.0

6 136.0 3.5 80.0

5 108.0 3 136.0
80.0 2.5
4
2
3
1.5
2
1
1 0.5
0 0
22.85 22.82 22.84 22.86 22.88
Acquisition Time (min) Acquisition Time (min)

Page 364 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.8473 2,3-Dihydro-1,2-dimethyl-1H- 5508.1 70.5 109682-78-2 C13H14N2
cyclopenta[b]quinoxaline
Component RT: 22.8473
Counts

x102 198.0
0.9
0.8 184.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
2,3-Dihydro-1,2-dimethyl-1H-cyclopenta[b]quinoxaline (NIST20.L)
Counts

x102 183.0
0.9
0.8 198.0
0.7
0.6
0.5
0.4
0.3
0.2 169.0
76.0 91.0 102.0
0.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (22.8210-22.8873 min, 6 scans) HH1.D
Counts

x102 83.1
0.9
0.8
0.7
112.0
0.6 145.0
0.5
0.4 103.0
94.1 118.0 136.0
0.3
0.2 131.1 177.1
155.1 198.0
0.1 169.0 203.1 212.2 225.0 253.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.8473 EIC Peaks
Counts

Counts

x103 Component x103 198.0

198.0 184.1
3.5 1.2
184.1 183.1
3 1
183.1 197.1
2.5
197.1 0.8
2
1.5 0.6
1 0.4
0.5 0.2
0 0
22.82 22.84 22.86 22.84 22.86
Acquisition Time (min) Acquisition Time (min)

Page 365 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9070 Dimethyl-(isopropyl)-silyloxybenzene 8858.3 82.0 62790-74-3 C11H18OSi
Component RT: 22.9070
Counts

x102 151.0
0.9
0.8
0.7
0.6
0.5
194.0
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Dimethyl-(isopropyl)-silyloxybenzene (NIST20.L)
Counts

x102 151.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 194.0
0.1 75.0
45.0 59.0 91.0 121.0 135.0 163.0 179.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (22.8799-22.9513 min, 8 scans) HH1.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5 84.1
0.4
100.0
0.3
89.0
0.2
0.1 128.0 156.0 177.1 194.2 206.9 222.3 253.1 266.9 327.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.9070 EIC Peaks
Counts

Counts

x103 Component x103 151.0

5 151.0 194.0
194.0 3 152.0
4
152.0 2.5
3 2

2 1.5
1
1
0.5
0 0
22.9 22.92 22.94 22.9 22.92 22.94
Acquisition Time (min) Acquisition Time (min)

Page 366 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9838 Phosphinothioic acid, methylphenyl- 612271.6 61.1 89910-63-4 C7H9OPS
Component RT: 22.9838
Counts

x102 172.1
0.9
0.8
0.7
111.1
0.6
0.5
0.4 153.1
0.3 139.0
0.2 128.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Phosphinothioic acid, methylphenyl- (NIST20.L)
Counts

x102 172.0
0.9
0.8
157.0
0.7
0.6
0.5
110.0
0.4
0.3 47.0
77.0
0.2 63.0 139.0
0.1 27.0 39.0 91.0 125.0
56.0 69.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (22.9586-23.0227 min, 7 scans) HH1.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.1 100.0
0.3
0.2
0.1 127.0 156.0 172.1
195.0 222.2 253.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.9838 EIC Peaks
Counts

Counts

x104 Component x104 111.1

7 172.1 110.1
2
6 111.1 172.1
1.75
5 110.1 1.5 156.0
4 153.1 1.25 153.1
3 156.0 1
0.75
2
0.5
1 0.25
0 0
23 23.1 23.2 22.9 23 23.1 23.2
Acquisition Time (min) Acquisition Time (min)

Page 367 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0313 Methylhexanamine, N-acetyl- (isomer 1) 1065147.3 80.1 1000448-51-6 C9H19NO
Component RT: 23.0313
Counts

x102 86.0
0.9
0.8 100.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Methylhexanamine, N-acetyl- (isomer 1) (NIST20.L)
Counts

x102 44.0
0.9
0.8
0.7
0.6
86.0
0.5
0.4
0.3
0.2 60.0 100.0
0.1 29.0 69.0
18.0 83.0 114.0 128.0 142.0 157.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (22.8648-23.5124 min, 64 scans) HH1.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
84.1
0.4
0.3 94.1 177.1
0.2
0.1 148.1 192.1
213.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.0313 EIC Peaks
Counts

Counts

x104 Component x104 100.0

8 86.0 86.0
3
7 87.1 89.0
6 2.5
100.0 87.1
5 2
89.0 101.0
4 1.5
101.0
3
1
2
1 0.5
0
23 23.2 23.4 23 23.2 23.4
Acquisition Time (min) Acquisition Time (min)

Page 368 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0326 N-Cyanomethyl-N-methylacetamide 4049752.4 65.9 28741-21-1 C5H8N2O
Component RT: 23.0326
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 100.0
84.1
0.3 118.0
0.2 89.0 97.0
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
N-Cyanomethyl-N-methylacetamide (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 112.0
0.2 69.0
0.1 28.0 40.0 56.0 63.0 67.0 76.0 84.0 91.0 97.0 104.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (22.8531-23.4206 min, 56 scans) HH1.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.1
0.3 94.1 177.1
0.2
0.1 148.1 192.1
213.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.0326 EIC Peaks
Counts

Counts

x105 Component x104 112.1

112.1 8 84.1
2.5 100.0 7 100.0
2 84.1 6 118.0
118.0 5 89.0
1.5 4
89.0
1 3
2
0.5
1
0
23 23.2 23.4 23 23.2 23.4
Acquisition Time (min) Acquisition Time (min)

Page 369 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0532 2-Cyclopenten-1-one, 2-hydroxy-3- 3041216.2 74.3 80-71-7 C6H8O2
methyl-
Component RT: 23.0532
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4
84.0
0.3 118.0
0.2 87.0 97.0
0.1 99.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
2-Cyclopenten-1-one, 2-hydroxy-3-methyl- (NIST20.L)
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4 69.0
0.3 55.0
41.0 83.0
0.2
0.1 53.0 66.0 97.0
27.0 61.0 71.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (22.8530-23.4206 min, 56 scans) HH1.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.1
0.3 94.1 177.1
0.2
0.1 148.1 192.1
213.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.0532 EIC Peaks
Counts

Counts

x105 Component x104 112.0

112.0 8 84.0
2
84.0 7 118.0
1.75
1.5 118.0 6 97.0
1.25 97.0 5 87.0
1 4
87.0
0.75 3
0.5 2
0.25 1
0
23 23.2 23 23.2
Acquisition Time (min) Acquisition Time (min)

Page 370 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0532 2-Cyclopenten-1-one, 2-hydroxy-3- 3041236.7 74.5 80-71-7 C6H8O2
methyl-
Component RT: 23.0532
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4
84.1
0.3 118.0
0.2 87.1 97.0
0.1 99.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
2-Cyclopenten-1-one, 2-hydroxy-3-methyl- (NIST20.L)
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4 69.0
0.3 55.0
41.0 83.0
0.2
0.1 53.0 66.0 97.0
27.0 61.0 71.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (22.8531-23.4206 min, 56 scans) HH1.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.1
0.3 94.1 177.1
0.2
0.1 148.1 192.1
213.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.0532 EIC Peaks
Counts

Counts

x105 Component x104 112.1

112.1 8 84.1
2
84.1 7 118.0
1.75
1.5 118.0 6 97.0
1.25 97.0 5 87.1
1 4
87.1
0.75 3
0.5 2
0.25 1
0
23 23.2 23 23.2
Acquisition Time (min) Acquisition Time (min)

Page 371 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1175 1H-Pyrrolo[3,4-c]pyridine-1,3(2H)- 670816.2 79.0 90004-20-9 C8H7N3O2
dione, 4-amino-6-methyl-
Component RT: 23.1175
Counts

x102 177.1
0.9
0.8
0.7
0.6
0.5
0.4 120.1
0.3 93.1
106.1 134.1 148.1
0.2 81.1
0.1 162.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
1H-Pyrrolo[3,4-c]pyridine-1,3(2H)-dione, 4-amino-6-methyl- (NIST20.L)
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5
0.4 65.0 106.0
0.3
0.2 134.0
0.1 42.0
52.0 70.0 78.0 91.0 117.0 149.0 159.0 171.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (23.0846-23.2268 min, 14 scans) HH1.D
Counts

x102 177.1
112.1
0.9
0.8
0.7
94.1
0.6
0.5
0.4
0.3 84.1
0.2 134.1
0.1 162.1 191.1 213.1 269.1 326.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.1175 EIC Peaks
Counts

Counts

x105 Component x105 177.1

177.1 120.1
3.5
120.1 1 93.1
3
93.1 0.8 134.1
2.5
2 134.1 148.1
0.6
1.5 148.1
0.4
1
0.5 0.2
0
23.1 23.15 23.2 23.1 23.15 23.2
Acquisition Time (min) Acquisition Time (min)

Page 372 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1441 5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine- 15512.7 60.4 1000303-40-5 C9H9N3O2
2-carboxylic acid
Component RT: 23.1441
Counts

x102 191.1
0.9
0.8
0.7
173.1
0.6
0.5
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
5,7-Dimethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6 39.0 173.0
0.5
0.4 80.0
0.3 66.0
0.2 53.0 147.0
0.1 33.0 91.0 107.0 119.0
71.0 132.0 152.0 161.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.1146-23.1962 min, 9 scans) HH1.D
Counts

x102 177.1
0.9
0.8
0.7 94.1
0.6
0.5
0.4
112.1
0.3 81.1
0.2 134.1
0.1 162.1
191.1 213.1 269.1 326.9 404.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.1441 EIC Peaks
Counts

Counts

x104 Component x103 191.1

191.1 192.1
1 192.1 3.5 173.1
0.8 173.1 3 175.1
2.5
0.6 175.1
2
0.4 1.5
1
0.2
0.5
0 0
23.15 23.12 23.14 23.16 23.18
Acquisition Time (min) Acquisition Time (min)

Page 373 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1567 Carbonic acid, isohexyl phenyl ester 295104.6 84.8 1000314-57-0 C13H18O3
Component RT: 23.1567
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Carbonic acid, isohexyl phenyl ester (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 43.0
0.1 55.0 65.0 77.0
29.0 85.0 107.0 121.0 139.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (23.1197-23.2969 min, 17 scans) HH1.D
Counts

x102 94.1
0.9
0.8 177.1
0.7
0.6
0.5
0.4 112.1
0.3
84.1
0.2 148.1
0.1 191.1 213.1 269.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.1567 EIC Peaks
Counts

Counts

x104 Component x104 94.1

94.1 95.1
3
95.1 213.1
2.5 2
213.1
2 1.5
1.5
1
1
0.5
0.5
0 0
23 23.2 22.9 23 23.1 23.2 23.3
Acquisition Time (min) Acquisition Time (min)

Page 374 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1939 Homovanillic acid 27229.2 74.8 306-08-1 C9H10O4
Component RT: 23.1939
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5
0.4 182.0
0.3
0.2
0.1 151.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Homovanillic acid (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5
0.4 182.0
0.3
0.2
122.0
0.1 77.0 85.0 94.0
45.0 51.0 66.0 107.0 149.0 157.0 167.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (23.1657-23.2472 min, 8 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
112.1
0.3
0.2 83.1
137.0 177.1
0.1
195.1 213.1 252.8269.1 404.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.1939 EIC Peaks
Counts

Counts

x104 Component x104 137.0

137.0 138.0
1.4 0.8
182.0 182.0
1.2 0.7
138.0 151.0
1 0.6
151.0 0.5
0.8
0.4
0.6
0.3
0.4
0.2
0.2 0.1
0
23.15 23.2 23.25 23.2
Acquisition Time (min) Acquisition Time (min)

Page 375 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.2003 2-propenamide, N-(4-hydroxyphenyl)- 39722.2 70.3 1000404-43-7 C9H9NO2
Component RT: 23.2003
Counts

x102 108.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 152.1
91.1 163.1
0.1 123.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
2-propenamide, N-(4-hydroxyphenyl)- (NIST20.L)
Counts

x102 108.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 163.0
55.0
0.2
0.1 81.0
27.0 39.0 65.0 135.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (23.1758-23.2863 min, 11 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 112.0
0.3
0.2 83.1
137.0 177.1
0.1
195.1 213.1 252.8269.1 404.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.2003 EIC Peaks
Counts

Counts

x104 Component x104 108.1

108.1 109.1
2.25
2 109.1 1 91.1
1.75 152.1 152.1
1.5 0.8
163.1 163.1
1.25 0.6
1 91.1
0.75 0.4
0.5
0.25 0.2
0
23.2 23.25 23.2 23.25
Acquisition Time (min) Acquisition Time (min)

Page 376 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.2006 2-Butynoic acid, 4-(1-pyrrolidinyl)- 28478.6 73.5 38346-98-4 C8H11NO2
Component RT: 23.2006
Counts

x102 108.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 152.0
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
2-Butynoic acid, 4-(1-pyrrolidinyl)- (NIST20.L)
Counts

x102 108.0
0.9
0.8
0.7
0.6 44.0
0.5
0.4
0.3
81.0
0.2 70.0
0.1 55.0 152.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (23.1758-23.2863 min, 11 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4 112.0
0.3
0.2 83.1
137.0 177.1
0.1
195.1 213.1 252.8269.1 404.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.2006 EIC Peaks
Counts

Counts

x104 Component x104 108.0

108.0 109.0
1.6
1.4 109.0 1 152.0
1.2 152.0
0.8
1
0.8 0.6
0.6
0.4
0.4
0.2 0.2
0
23.2 23.25 23.2 23.25
Acquisition Time (min) Acquisition Time (min)

Page 377 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.2964 Methyl 5-benzoxazole carboxylate 89032.6 87.2 1000256-54-9 C9H7NO3
Component RT: 23.2964
Counts

x102 146.1
0.9
0.8
0.7
0.6
0.5 177.1
0.4
0.3 117.0
0.2 91.1
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Methyl 5-benzoxazole carboxylate (NIST20.L)
Counts

x102 146.0
0.9
0.8
0.7
0.6
0.5
0.4
177.0
0.3 118.0
63.0
0.2 90.0
0.1
45.0 51.0 69.0 79.0 99.0 107.0 132.0 159.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (23.2694-23.3696 min, 10 scans) HH1.D
Counts

x102 94.1 112.1

146.1
0.9 177.1
0.8
0.7
0.6 84.1
0.5 100.0
0.4 118.1
0.3
0.2 131.1
0.1 156.0 192.1
213.2 253.0 269.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290
Mass-to-Charge (m/z)
Component RT: 23.2964 EIC Peaks
Counts

Counts

x104 Component x104 146.1

146.1 177.1
5 2.25
177.1 2 117.0
4 117.0 1.75 118.0
1.5
3 91.1 91.1
1.25
118.0 1
2
0.75
1 0.5
0.25
0
23.25 23.3 23.35 23.3 23.35
Acquisition Time (min) Acquisition Time (min)

Page 378 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.3999 1H-1,3-Benzimidazole-2-methanol, 5- 330617.3 69.3 1000338-11-5 C10H12N2O2
methoxy-1-methyl-
Component RT: 23.3999
Counts

x102 148.0
0.9
191.0
0.8
0.7
0.6
0.5 177.0
0.4
118.0
0.3 133.0
93.0 106.0
0.2 80.0
0.1 159.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
1H-1,3-Benzimidazole-2-methanol, 5-methoxy-1-methyl- (NIST20.L)
Counts

x102 192.0
0.9
0.8
0.7
0.6 177.0
0.5
0.4
0.3 147.0
0.2 65.0 92.0 119.0
39.0 163.0
0.1 51.0 77.0 132.0
104.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.3696-23.4818 min, 12 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6 192.1
0.5 148.1
112.0
0.4
84.0 177.1
0.3
0.2 133.1
0.1 159.0 213.1 253.2269.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.3999 EIC Peaks
Counts

Counts

x105 Component x104 148.0

148.0 2.25 191.0
1.4
1.2 191.0 2 192.0
192.0 1.75 177.0
1
1.5
0.8 177.0 1.25 173.0
0.6 173.0 1
0.4 0.75
0.5
0.2 0.25
0
23.4 23.45 23.4 23.45
Acquisition Time (min) Acquisition Time (min)

Page 379 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4104 Succinic acid, di(cyclohex-2-enylmethyl) 141980.6 70.7 1000330-19-3 C18H26O4
ester
Component RT: 23.4104
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
213.0
0.1 153.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Succinic acid, di(cyclohex-2-enylmethyl) ester (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
79.0
0.6
0.5
0.4
0.3
0.2
0.1 67.0 213.0
41.0 55.0 119.0 195.0
27.0 306.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (23.3492-23.5124 min, 17 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6 192.1
0.5 112.0
84.0 148.1
0.4
0.3 177.1
0.2 131.0
0.1 159.0 213.1 269.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.4104 EIC Peaks
Counts

Counts

x104 Component x104 94.0

94.0 95.0
3.5 2.5
95.0 213.0
3
213.0 2 153.0
2.5
153.0 1.5
2
1.5 1
1
0.5 0.5

0 0
23.4 23.45 23.5 23.4 23.45 23.5
Acquisition Time (min) Acquisition Time (min)

Page 380 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.5307 3-Hydroxybenzoic acid, TBDMS 60101.0 70.3 1010374-54-8 C13H20O3Si
derivative
Component RT: 23.5307
Counts

x102 81.0 195.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
121.0
0.2 151.0
0.1 167.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
3-Hydroxybenzoic acid, TBDMS derivative (NIST20.L)
Counts

x102 195.0
0.9
0.8
0.7
0.6
0.5
0.4 121.0
0.3 151.0
0.2 75.0 93.0
65.0
0.1
15.0 29.0 39.0 57.0 83.0 107.0 137.0 167.0 179.0
221.0 237.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (23.5042-23.6043 min, 10 scans) HH1.D
Counts

x102 148.1
0.9 81.1 94.1
0.8
0.7
177.1 195.1
0.6
112.1
0.5
0.4
0.3 133.0
0.2
0.1 207.1 231.1 251.0 289.2 315.1 400.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.5307 EIC Peaks
Counts

Counts

x104 Component x104 81.0

81.0 1.6 195.0
3.5
195.0 1.4 121.0
3
121.0 1.2 122.0
2.5
122.0 1 151.0
2
0.8
1.5 151.0
0.6
1 0.4
0.5 0.2
0
23.55 23.54 23.56 23.58
Acquisition Time (min) Acquisition Time (min)

Page 381 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.5674 Pyrido[3,4-d]pyrimidine-2,4(1H,3H)- 79784.8 70.0 22389-87-3 C9H9N3O2
dione, 6,8-dimethyl-
Component RT: 23.5674
Counts

x102 148.0
0.9
191.0
0.8
0.7
0.6
0.5
0.4
173.0
0.3 120.0
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Pyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione, 6,8-dimethyl- (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4 148.0
79.0 120.0
0.3
0.2 52.0
0.1 42.0 93.0
65.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.5430-23.6145 min, 8 scans) HH1.D
Counts

x102 148.1
0.9 94.1
0.8 177.1
0.7
80.1
0.6
112.1 130.1
0.5
191.1
0.4
0.3
0.2
0.1
213.1 231.1 251.1 315.1 400.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.5674 EIC Peaks
Counts

Counts

x104 Component x104 148.0

148.0 1.2 191.0
4
191.0 1 192.0
3.5
3 192.0 173.0
0.8
2.5 173.0 120.0
2 0.6
120.0
1.5 0.4
1
0.5 0.2
0
23.55 23.6 23.55 23.6
Acquisition Time (min) Acquisition Time (min)

Page 382 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.5843 1H-Pyrrole-2-carboxylic acid 55721.5 77.0 634-97-9 C5H5NO2
Component RT: 23.5843
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
111.0
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
1H-Pyrrole-2-carboxylic acid (NIST20.L)
Counts

x102 111.0
0.9 93.0
0.8
0.7
0.6
0.5
0.4 39.0 65.0
0.3 44.0 67.0
28.0
0.2
0.1 55.0
12.0 18.0 22.0 32.0 47.0 71.0 77.0 82.0 104.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (23.5124-23.7471 min, 24 scans) HH1.D
Counts

x102 112.0
0.9 81.1 94.1
0.8 148.1
0.7 130.1 177.1
0.6
0.5 191.1
0.4
0.3 159.0
0.2
0.1 213.1 251.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.5843 EIC Peaks
Counts

Counts

x104 Component x104 94.0

94.0 1 93.0
1.4 93.0 111.0
1.2 0.8
111.0 213.0
1
213.0 0.6
0.8
0.6 0.4
0.4
0.2 0.2
0 0
23.6 23.7 23.6 23.7
Acquisition Time (min) Acquisition Time (min)

Page 383 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.6248 1,2,3,4-Tetrahydroquinoline-8- 118342.6 59.7 34849-19-9 C10H11NO2
carboxylic acid
Component RT: 23.6248
Counts

x102 177.1
130.1
0.9
0.8
0.7
118.0
0.6
0.5
0.4
159.0
0.3 91.1 146.1
0.2
0.1
80.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
1,2,3,4-Tetrahydroquinoline-8-carboxylic acid (NIST20.L)
Counts

x102 131.0
177.0
0.9 159.0
0.8
0.7
0.6
0.5
0.4
104.0
0.3 77.0
0.2 45.0 51.0 65.0
0.1 39.0
89.0 116.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (23.6043-23.7063 min, 11 scans) HH1.D
Counts

x102 118.1
130.1
94.1 112.1
0.9
0.8 177.1
0.7 84.1
0.6
0.5 100.0
159.0 191.1
0.4
148.1
0.3
0.2
0.1 184.1 210.0 268.9 281.0
231.3
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.6248 EIC Peaks
Counts

Counts

x104 Component x104 130.1

177.1 177.1
4 1
130.1 118.0
3.5
3 118.0 0.8 131.0
2.5 131.0 159.0
0.6
2 159.0
1.5 0.4
1
0.5 0.2
0
23.55 23.6 23.65 23.55 23.6 23.65
Acquisition Time (min) Acquisition Time (min)

Page 384 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.6359 Isophthalic acid, 2,3-dichlorophenyl 15154.5 74.2 1000344-52-5 C17H14Cl2O4
propyl ester
Component RT: 23.6359
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5 149.0
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Isophthalic acid, 2,3-dichlorophenyl propyl ester (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 149.0
0.1 76.0 104.0 121.0
27.0 50.0 65.0 162.0 202.0 293.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (23.6145-23.6859 min, 8 scans) HH1.D
Counts

x102 118.1
130.1
112.1
0.9
0.8 177.1
0.7 91.0
0.6 83.0
0.5 159.0 191.1
0.4 100.0
148.1
0.3
0.2
0.1 184.1 210.0 268.9 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.6359 EIC Peaks
Counts

Counts

x104 Component x103 191.0

191.0 192.0
5
192.0 149.0
0.8
149.0 4
0.6
3
0.4 2
0.2 1

0 0
23.64 23.66 23.68 23.64 23.66 23.68
Acquisition Time (min) Acquisition Time (min)

Page 385 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7506 Propanamide, 2-methyl-N-ethyl-N- 103248.5 73.4 1000415-34-0 C10H21NO
isobutyl-
Component RT: 23.7506
Counts

x102 100.0 171.0

0.9
0.8
0.7
0.6 128.0
0.5
0.4
0.3
0.2 153.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Propanamide, 2-methyl-N-ethyl-N-isobutyl- (NIST20.L)
Counts

x102 58.0
0.9
0.8
0.7
0.6
0.5
0.4
43.0
0.3
0.2 71.0 171.0
0.1 29.0 100.0 128.0
87.0 114.0 156.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (23.7275-23.8785 min, 14 scans) HH1.D
Counts

x102 83.1
0.9
0.8 171.1
0.7 100.0 112.0
0.6
0.5
118.0
0.4
137.1
0.3
0.2 151.1 180.1
0.1 204.1
269.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.7506 EIC Peaks
Counts

Counts

x104 Component x103 171.0

2.25 100.0 100.0
7
2 171.0 128.0
1.75 6
128.0 99.0
1.5 5
1.25 99.0 98.0
4
1 98.0 3
0.75
0.5 2
0.25 1
0
23.8 24 24.2 23.8 24 24.2
Acquisition Time (min) Acquisition Time (min)

Page 386 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7779 (-)-R-Phenethanamine, 1-methyl-N- 15458.0 71.2 1000127-90-4 C17H21NO2
vanillyl-
Component RT: 23.7779
Counts

x102 137.1
0.9
0.8
0.7
180.1
0.6
0.5
0.4 91.1
0.3
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
(-)-R-Phenethanamine, 1-methyl-N-vanillyl- (NIST20.L)
Counts

x102 137.0
0.9
0.8
180.0
0.7 44.0
0.6
0.5
0.4
0.3
0.2 91.0
0.1 51.0 65.0 79.0 122.0
107.0 152.0 164.0 199.0 232.0 270.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (23.7577-23.8083 min, 5 scans) HH1.D
Counts

x102 94.0
112.1
0.9
0.8
0.7 84.1 100.0 118.0
0.6 137.1
0.5 124.0
0.4
0.3 180.1
131.0
0.2 147.1 171.1 204.1
0.1 195.1 215.1 255.1 269.3 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.7779 EIC Peaks
Counts

Counts

x104 Component x103 137.1

137.1 180.1
1 180.1 6 91.1
0.8 91.1 5

0.6 4
3
0.4
2
0.2
1
0
23.8 23.78 23.8 23.82
Acquisition Time (min) Acquisition Time (min)

Page 387 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7779 Sulfide, isobutyl o-tolyl 20598.3 74.1 15561-00-9 C11H16S
Component RT: 23.7779
Counts

x102 137.0
0.9
0.8
0.7
180.0
0.6 124.0
0.5
0.4
91.0
0.3
0.2
0.1 152.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Sulfide, isobutyl o-tolyl (NIST20.L)
Counts

x102 124.0
0.9
0.8 180.0
0.7
0.6 137.0
0.5 45.0 91.0
0.4
29.0 41.0 57.0
0.3
0.2 65.0 77.0
0.1 51.0 69.0 97.0 105.0 115.0 151.0 165.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (23.7577-23.8083 min, 5 scans) HH1.D
Counts

x102 94.0
112.1
0.9
0.8
0.7 84.1 100.0 118.0
0.6 137.1
0.5 124.0
0.4
0.3 180.1
131.0
0.2 147.1 171.1 204.1
0.1 195.1 215.1 255.1 269.3 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.7779 EIC Peaks
Counts

Counts

x104 Component x103 137.0

137.0 124.0
1.4
180.0 6 180.0
1.2
124.0 5 91.0
1
0.8 91.0 4 152.0
0.6 152.0 3
0.4 2
0.2 1
0
23.75 23.8 23.78 23.8 23.82
Acquisition Time (min) Acquisition Time (min)

Page 388 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.9042 5,5-Diethyl-2-iminobarbituric acid 38679.6 58.0 64289-52-7 C8H13N3O2
Component RT: 23.9042
Counts

x102 110.0
0.9
0.8
0.7 155.0
140.0
0.6
0.5
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
5,5-Diethyl-2-iminobarbituric acid (NIST20.L)
Counts

x102 140.0
0.9
0.8
0.7 155.0
0.6 41.0
0.5 55.0
0.4
0.3 69.0
0.2 83.0 98.0
0.1 72.0 80.0 112.0
94.0 127.0 135.0 165.0 183.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (23.8706-23.9919 min, 12 scans) HH1.D
Counts

x102 112.1
94.0
0.9
0.8
0.7
0.6 83.1
0.5
0.4 135.0
155.1
0.3 118.0
0.2 145.1
0.1 181.1 195.0 269.0
170.9 207.0 218.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.9042 EIC Peaks
Counts

Counts

x104 Component x103 110.0

110.0 5 155.0
0.9
0.8 155.0 4.5 140.0
0.7 4
140.0
0.6 3.5
0.5 3
0.4 2.5
0.3 2
0.2 1.5
0.1 1
0 0.5
23.9 23.95 24 23.9 23.95 24
Acquisition Time (min) Acquisition Time (min)

Page 389 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.0033 4-(Trifluoromethyl)phenyl methanol, 8299.4 76.3 1000374-43-3 C12H15F3O
tert.-butyl ether
Component RT: 24.0033
Counts

x102 159.0 217.0

0.9
0.8
0.7
0.6
0.5
0.4 91.0
0.3
0.2 80.0
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
4-(Trifluoromethyl)phenyl methanol, tert.-butyl ether (NIST20.L)
Counts

x102 159.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 57.0 217.0
0.2
0.1 109.0
15.0 29.0 41.0 51.0 63.0 75.0 89.0 99.0 127.0 145.0 173.0 232.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (23.9817-24.0327 min, 6 scans) HH1.D
Counts

x102 83.1
0.9 94.0
0.8 110.0
0.7 135.1 149.1
0.6
0.5 100.1
118.0
0.4
164.2 217.2
0.3 177.2 200.1
0.2 186.1
0.1 241.2
226.1 280.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.0033 EIC Peaks
Counts

Counts

x103 Component x103 80.0

159.0 2.5 91.0
5 217.0 159.0
2
4 160.0 217.0
3 91.0 1.5 160.0
80.0 1
2

1 0.5
0 0
23.98 24 24.02 23.98 24 24.02
Acquisition Time (min) Acquisition Time (min)

Page 390 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.1153 Orcinol, diacetate 137631.8 69.8 1000352-82-6 C11H12O4
Component RT: 24.1153
Counts

x102 124.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 95.0 107.0 166.0 195.0
135.0 149.0 177.0 213.0
80.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Orcinol, diacetate (NIST20.L)
Counts

x102 124.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 43.0
0.2 166.0
0.1 95.0 107.0 208.0
15.0 27.0 39.0 55.0 67.0 77.0 137.0 149.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (24.0923-24.1756 min, 9 scans) HH1.D
Counts

x102 124.1
0.9
0.8
0.7
0.6
0.5
0.4
80.1 112.0
0.3
0.2 97.0 118.0 195.1
0.1 135.1 147.0 166.1 177.0
213.1 230.1 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.1153 EIC Peaks
Counts

Counts

x105 Component x104 124.0

0.9 124.0 4.5 125.0
0.8 195.0 4 195.0
0.7 3.5
125.0 166.0
0.6 3
0.5 166.0 2.5 123.0
0.4 123.0 2
0.3 1.5
0.2 1
0.1 0.5
0
24.1 24.15 24.1 24.12 24.14 24.16
Acquisition Time (min) Acquisition Time (min)

Page 391 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2283 2-Chloro-N-(2,2,2- 31272.2 63.6 170655-44-4 C4H5ClF3NO
trifluoroethyl)acetamide
Component RT: 24.2283
Counts

x102 106.0
0.9 126.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2 178.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
2-Chloro-N-(2,2,2-trifluoroethyl)acetamide (NIST20.L)
Counts

x102 126.0
0.9
0.8
0.7 106.0
0.6
0.5
0.4
0.3
0.2 42.0 49.0 56.0
0.1 28.0 69.0 77.0 140.0 155.0 175.0
14.0 92.0 112.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (24.1858-24.2776 min, 10 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 97.1 213.1
123.1
0.1 89.0 106.1 118.0 147.0 161.0 178.1 195.1 207.0 241.3 267.0 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.2283 EIC Peaks
Counts

Counts

x103 Component x103 106.0

106.0 126.0
5 126.0 3.5 214.0
178.0 3 178.0
4
2.5
214.0
3 2
2 1.5

1 1
0.5
0
24.2 24.25 24.3 24.2 24.25 24.3
Acquisition Time (min) Acquisition Time (min)

Page 392 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2519 Ethene, 1-chloro-1-fluoro- 694004.5 76.1 2317-91-1 C2H2ClF
Component RT: 24.2519
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90
Mass-to-Charge (m/z)
Ethene, 1-chloro-1-fluoro- (NIST20.L)
Counts

x102 45.0
0.9
0.8
80.0
0.7
0.6
0.5
0.4
0.3 82.0
0.2 26.0
0.1 31.0 35.0
47.0 62.0
20.0 51.0 59.0 66.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90
Mass-to-Charge (m/z)
+ Scan (24.1520-24.4000 min, 25 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 97.1 123.1 213.1
0.1 89.0 103.1 118.0 133.0 147.0
161.0 177.1 195.1 207.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.2519 EIC Peaks
Counts

Counts

x105 Component x104 80.1

1.2 80.1 7 81.1

1 81.1 6 82.1
135.0 5 135.0
0.8
125.1 4 125.1
0.6
82.1 3
0.4
2
0.2 1
0 0
24.2 24.3 24.2 24.3
Acquisition Time (min) Acquisition Time (min)

Page 393 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2530 2-(Methylsulphonyl)propane 908640.4 69.6 4853-74-1 C4H10O2S
Component RT: 24.2530
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 123.0
0.2
0.1 85.0 91.0 115.0 133.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
2-(Methylsulphonyl)propane (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6 81.0
0.5
0.4
0.3 27.0
0.2
63.0 123.0
0.1 15.0 31.0 48.0 57.0 75.0 90.0 107.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (24.1552-24.3694 min, 22 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 97.1 123.1 213.1
0.1 89.0 118.0 133.0 147.0
161.0 177.1 195.1 207.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.2530 EIC Peaks
Counts

Counts

x105 Component x104 80.0

80.0 7 81.0
1.4 81.0 123.0
6
1.2
123.0 5 213.0
1
213.0 4 133.0
0.8
133.0 3
0.6
0.4 2
0.2 1
0 0
24.2 24.3 24.2 24.3
Acquisition Time (min) Acquisition Time (min)

Page 394 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2672 Benzo[b]furan-5-carboxylic acid, 2,3- 63287.8 56.5 1000268-06-4 C15H11ClO3
dihydro-, 4-chlorophenyl ester
Component RT: 24.2672
Counts

x102 147.0
0.9
0.8 111.1
0.7
0.6 85.0
0.5
0.4
0.3
182.1 195.1
0.2 91.1
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Benzo[b]furan-5-carboxylic acid, 2,3-dihydro-, 4-chlorophenyl ester (NIST20.L)
Counts

x102 147.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 65.0 91.0
0.1 39.0 119.0
51.0 73.0 99.0 137.0 162.0 181.0 194.0 274.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.1858-24.3286 min, 15 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 97.1 123.1 213.1
0.1 89.0 106.1 118.0 133.1 147.0 161.0 177.1 195.1 207.0 241.3 280.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.2672 EIC Peaks
Counts

Counts

x104 Component x103 147.0

147.0 3.5 111.1
1 111.1 3 85.0

0.8 85.0 2.5 195.1

195.1 2 182.1
0.6
182.1 1.5
0.4
1
0.2 0.5
0 0
24.2 24.25 24.3 24.2 24.25 24.3
Acquisition Time (min) Acquisition Time (min)

Page 395 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2686 Disiloxane, hexamethyl- 47019.4 55.1 107-46-0 C6H18OSi2
Component RT: 24.2686
Counts

x102 147.0
0.9
0.8
111.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1 154.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
Disiloxane, hexamethyl- (NIST20.L)
Counts

x102 147.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 73.0
0.1 45.0 52.0 59.0 66.0 131.0
29.0 37.0 87.0 93.0 103.0 117.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (24.2070-24.2878 min, 8 scans) HH1.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 123.1 213.1
97.0
0.1 89.0 115.1 133.1 147.0
161.0 178.1 195.1 207.1 241.3 267.0 280.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.2686 EIC Peaks
Counts

Counts

x104 Component x103 147.0

0.9 147.0 3.5 111.0

0.8 111.0 3 195.0
0.7
195.0 2.5 148.0
0.6
0.5 182.0 2 182.0
0.4 148.0 1.5
0.3
0.2 1
0.1 0.5
0 0
24.2 24.25 24.3 24.2 24.25 24.3
Acquisition Time (min) Acquisition Time (min)

Page 396 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.6268 Pyrido[4,3-c]pyridazine-6(2H)- 17600.0 61.5 1000338-22-2 C12H17N3O3
carboxylic acid, 3,5,7,8-tetrahydro-3-
oxo-, 1,1-dimethylethyl ester
Component RT: 24.6268
Counts

x102 195.0
0.9
0.8
0.7
0.6
0.5
0.4 178.0
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
Pyrido[4,3-c]pyridazine-6(2H)-carboxylic acid, 3,5,7,8-tetrahydro-3-oxo-, 1,1-dimethylethyl ester (NIST20.L)
Counts

x102 57.0
0.9
0.8
0.7
0.6
0.5 195.0
0.4
0.3
0.2 41.0 151.0 178.0
0.1 65.0 80.0 94.0 107.0 122.0 136.0 167.0 207.0 236.0 251.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
+ Scan (24.6041-24.7331 min, 13 scans) HH1.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.0
0.2 85.0
0.1 97.0 115.0 195.1 207.1
146.0 168.0178.2 228.1 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.6268 EIC Peaks
Counts

Counts

x104 Component x103 195.0

0.9 195.0 178.0
6
0.8 178.0 196.0
0.7 5
196.0
0.6 4
0.5
0.4 3
0.3 2
0.2
0.1 1
0
24.65 24.7 24.65 24.7
Acquisition Time (min) Acquisition Time (min)

Page 397 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9730 Nicotinamide, N-(4-methoxyphenyl)- 38611.6 57.2 1000308-10-7 C13H12N2O2
Component RT: 24.9730
Counts

x102 106.0
0.9 228.0
0.8
0.7
0.6
0.5 162.0
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
Nicotinamide, N-(4-methoxyphenyl)- (NIST20.L)
Counts

x102 228.0
106.0
0.9
0.8
0.7
0.6
0.5
0.4 78.0
0.3
122.0
0.2
0.1 51.0 95.0
27.0 41.0 65.0 134.0 149.0 184.0 211.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (24.8999-25.0428 min, 15 scans) HH1.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.0
0.2 85.0
0.1 117.1
161.0 197.1 228.2 256.2 281.0 424.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 24.9730 EIC Peaks
Counts

Counts

x104 Component x104 106.0

106.0 228.0
1.4 0.8
228.0 162.0
1.2 0.7
162.0 0.6
1
0.8 0.5
0.6 0.4
0.3
0.4
0.2
0.2
0.1
0
24.95 25 24.95 25
Acquisition Time (min) Acquisition Time (min)

Page 398 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.1251 3-((1H-Imidazol-1-yl)methyl)-1H-indole, 119573.6 61.8 72818-63-4 C13H13N3
N-methyl-
Component RT: 25.1251
Counts

x102 144.0
0.9
0.8
0.7
0.6
0.5 210.0
0.4
0.3
0.2 115.0
0.1 105.0 128.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
3-((1H-Imidazol-1-yl)methyl)-1H-indole, N-methyl- (NIST20.L)
Counts

x102 144.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 77.0 211.0
15.0 28.0 40.0 51.0 63.0 91.0 102.0 115.0 128.0 155.0 168.0 181.0 194.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (25.0938-25.1754 min, 9 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4 133.0
0.3
0.2 85.0 144.1
115.1 165.1
0.1
189.0 210.1 232.1 281.1 355.1
424.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.1251 EIC Peaks
Counts

Counts

x105 Component x104 144.0

144.0 210.0
0.8
210.0 3.5 115.0
0.7
3
0.6 115.0 145.0
0.5 2.5
143.0 143.0
0.4 2
145.0
0.3 1.5
0.2 1
0.1 0.5
0
24.8 25 25.2 25.4 25.1 25.12 25.14 25.16
Acquisition Time (min) Acquisition Time (min)

Page 399 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.1677 1-Hexene, 1-iodo-, (E)- 33337.3 68.8 16644-98-7 C6H11I
Component RT: 25.1677
Counts

x102 210.1
0.9
0.8 167.1
0.7
0.6
0.5
0.4 154.1
0.3 182.1
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
1-Hexene, 1-iodo-, (E)- (NIST20.L)
Counts

x102 41.0
0.9
0.8
0.7 210.0
0.6 55.0
27.0 154.0
0.5
0.4
167.0
0.3
0.2 127.0
0.1 15.0 67.0 83.0
141.0 181.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (25.1448-25.3080 min, 17 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
133.1
0.2 165.1
85.0
0.1 115.0 424.4
147.1 177.1 197.1 228.2 267.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.1677 EIC Peaks
Counts

Counts

x104 Component x104 210.1

1 210.1 167.1
167.1 1.6 154.1
0.8 1.4
154.1 182.1
1.2
0.6 182.1 1
0.8
0.4
0.6
0.2 0.4
0.2
0
25.2 25.3 25.4 25.2 25.3 25.4
Acquisition Time (min) Acquisition Time (min)

Page 400 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.2124 Fumaric acid, monoamide, N,N- 438726.1 53.0 1000357-41-3 C21H23NO3
dimethyl-, 4-(2-phenylprop-2yl)phenyl
ester
Component RT: 25.2124
Counts

x102 126.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 197.1
0.1
166.1 205.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Fumaric acid, monoamide, N,N-dimethyl-, 4-(2-phenylprop-2yl)phenyl ester (NIST20.L)
Counts

x102 126.0
0.9
0.8
0.7
0.6
0.5
0.4 197.0
0.3
0.2
0.1 98.0
44.0 72.0 153.0 181.0 212.0 239.0 322.0337.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
+ Scan (25.1142-25.2570 min, 15 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
133.1
0.2 165.1
85.0 144.1
0.1 424.4
205.1 228.2 267.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.2124 EIC Peaks
Counts

Counts

x105 Component x104 126.1

0.9 126.1 4 197.1
0.8 197.1 3.5 205.1
0.7 3
166.1 166.1
0.6 2.5
0.5 169.1 169.1
2
0.4 205.1
0.3 1.5
0.2 1
0.1 0.5
0
25.2 25.4 25.6 25.8 25.15 25.2
Acquisition Time (min) Acquisition Time (min)

Page 401 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.2259 1H-Indole-3-acetaldehyde, 5-hydroxy- 223485.7 50.6 1892-21-3 C10H9NO2
Component RT: 25.2259
Counts

x102 146.1
0.9
0.8
0.7
0.6
0.5 173.1
0.4
0.3
0.2
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
1H-Indole-3-acetaldehyde, 5-hydroxy- (NIST20.L)
Counts

x102 146.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 175.0
0.2
0.1 117.0
43.0 65.0 77.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (25.0938-25.4178 min, 32 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
133.1
0.2 85.0 165.1
0.1 117.0 144.1 424.4
177.1 197.1 223.1 246.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.2259 EIC Peaks
Counts

Counts

x104 Component x103 146.1

146.1 173.1
0.8 4
173.1 175.1
0.7 3.5
0.6 206.1 3 206.1
0.5 175.1 2.5
0.4 2
0.3 1.5
0.2 1
0.1 0.5
0 0
24.75 25 25.25 25.5 24.8 25 25.2 25.4
Acquisition Time (min) Acquisition Time (min)

Page 402 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.2411 2H-1-Benzopyran-6-ol, 3,4-dihydro- 3402001.4 72.3 1721-51-3 C29H44O2
2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-
3,7,11-tridecatrienyl)-
Component RT: 25.2411
Counts

x102 165.0
0.9
0.8
0.7
0.6
0.5 424.0
0.4
0.3
0.2 203.0
81.0 121.0
0.1 148.0 190.0 220.0 286.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)- (NIST20.L)
Counts

x102 165.0
0.9
0.8
0.7
0.6 69.0
0.5
424.0
0.4
0.3
41.0 205.0
0.2 81.0 121.0
0.1 55.0 107.0 220.0
29.0 149.0 189.0 288.0 380.0 409.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
+ Scan (25.0019-25.8079 min, 80 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.0 165.1
0.1 117.0 144.1 424.4
177.1 197.1 223.1 246.2 281.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.2411 EIC Peaks
Counts

Counts

x105 Component x104 165.0

165.0 3.5 424.0
1.8
1.6 424.0 3 164.0
1.4 164.0 2.5 121.0
1.2
1 203.0 2 203.0
0.8 121.0 1.5
0.6 1
0.4
0.2 0.5
0 0
25 25.5 25 25.5
Acquisition Time (min) Acquisition Time (min)

Page 403 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.2575 Methanesulfonylacetone 400329.8 50.7 5000-46-4 C4H8O3S
Component RT: 25.2575
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
121.1
0.4 81.1
0.3
0.2
136.1
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Methanesulfonylacetone (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 79.0
0.2
0.1 15.0 29.0 94.0 136.0
39.0 48.0 57.0 63.0 121.0
73.0 105.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (24.9101-25.5821 min, 66 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.0
165.1
0.1 117.0 144.1 424.4
177.1 197.1 228.2 246.2 281.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.2575 EIC Peaks
Counts

Counts

x104 Component x103 121.1

94.1 81.1
2.5 7
159.0 94.1
2 6
121.1 425.4
5
1.5 81.1 159.0
4
425.4 3
1
2
0.5
1
0 0
25 25.2 25.4 25.6 25 25.2 25.4 25.6
Acquisition Time (min) Acquisition Time (min)

Page 404 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.2579 Succinic acid, 4-isopropylphenyl 2- 304937.4 61.2 1000360-71-4 C16H22O5
methoxyethyl ester
Component RT: 25.2579
Counts

x102 159.0
0.9 121.0
0.8
0.7
0.6
0.5
0.4
0.3
136.0 219.0
0.2
0.1 267.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Succinic acid, 4-isopropylphenyl 2-methoxyethyl ester (NIST20.L)
Counts

x102 59.0
0.9
0.8
0.7
159.0
0.6 121.0
0.5
0.4 136.0
0.3
0.2 219.0
0.1 31.0 45.0 77.0 91.0 103.0 149.0 177.0 294.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (24.9101-25.5821 min, 66 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.0
165.1
0.1 117.0 144.1 424.4
177.1 197.1 228.2 246.2 281.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.2579 EIC Peaks
Counts

Counts

x104 Component x103 121.0

1.8 159.0 425.0

1.6 7
121.0 159.0
1.4 6
425.0 136.0
1.2 5
1 136.0 219.0
4
0.8 219.0 3
0.6
0.4 2
0.2 1
0 0
25 25.2 25.4 25.6 25 25.2 25.4 25.6
Acquisition Time (min) Acquisition Time (min)

Page 405 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.3045 Ethane, 1,1,2,2-tetraethoxy- 10217638.0 67.4 3975-14-2 C10H22O4
Component RT: 25.3045
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.0
126.1
0.1 89.0 97.0
80.1 110.1 116.0 122.0 147.0 155.1 161.0 170.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Ethane, 1,1,2,2-tetraethoxy- (NIST20.L)
Counts

x102 103.0
0.9
0.8
0.7 47.0
75.0
0.6
0.5
0.4 59.0
0.3
0.2
0.1 87.0 133.0
116.0 161.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (25.2570-25.5529 min, 30 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.0 165.1
0.1 117.0
147.1 177.1 197.1 223.1 246.2 281.0 424.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.3045 EIC Peaks
Counts

Counts

x105 Component x105 103.1

103.1 126.1
3.5 1.2
133.1 133.1
3 1
85.0 85.0
2.5 0.8
126.1 104.0
2
104.0 0.6
1.5
0.4
1
0.5 0.2
0
24.5 25 25.5 24.5 25 25.5
Acquisition Time (min) Acquisition Time (min)

Page 406 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.3069 N-(4-Acetylaminobutyl)-2- 579273.8 64.6 1000306-09-6 C13H26N2O
ethylpiperidine
Component RT: 25.3069
Counts

x102 126.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
197.0
0.2
0.1 108.0
97.0 178.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
N-(4-Acetylaminobutyl)-2-ethylpiperidine (NIST20.L)
Counts

x102 197.0
0.9
0.8
0.7
0.6
0.5
0.4
126.0
0.3
0.2 30.0
41.0 55.0 72.0 84.0
0.1 114.0 226.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (25.2570-25.5529 min, 30 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.0 165.1
0.1 117.0
147.1 177.1 197.1 223.1 246.2 281.0 424.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.3069 EIC Peaks
Counts

Counts

x105 Component x104 126.0

1 126.0 7 197.0
197.0 6 108.0
0.8
108.0 5 109.0
0.6 109.0 4 198.0

0.4 198.0 3
2
0.2
1
0
25.2 25.4 25.3 25.4 25.5
Acquisition Time (min) Acquisition Time (min)

Page 407 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.3185 Dipropylene glycol, diacetate 186785.0 68.2 1000506-25-8 C10H18O5
Component RT: 25.3185
Counts

x102 101.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 188.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Dipropylene glycol, diacetate (NIST20.L)
Counts

x102 101.0
0.9 43.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 61.0 87.0 131.0
15.0 29.0 72.0 114.0 145.0 161.0 175.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (24.6857-25.4988 min, 80 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.0
0.1 165.1
117.0 144.1 424.4
177.1 197.1 228.2 246.2 281.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.3185 EIC Peaks
Counts

Counts

x104 Component x104 102.0

101.0 101.0
1.4 1
102.0 188.1
1.2
188.1 0.8
1
0.8 0.6
0.6
0.4
0.4
0.2 0.2

0 0
24.8 25 25.2 25.4 24.8 25 25.2 25.4
Acquisition Time (min) Acquisition Time (min)

Page 408 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.3185 2-Thiazolamine, 4,5-dihydro- 202483.4 75.7 1779-81-3 C3H6N2S
Component RT: 25.3185
Counts

x102 102.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
2-Thiazolamine, 4,5-dihydro- (NIST20.L)
Counts

x102 102.0
0.9
0.8
0.7
60.0
0.6
0.5 56.0
0.4
0.3 43.0
0.2 28.0
0.1 32.0 40.0 74.0
15.0 53.0 69.0 84.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
+ Scan (24.6857-25.4988 min, 80 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.0
0.1 165.1
117.0 144.1 424.4
177.1 197.1 228.2 246.2 281.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.3185 EIC Peaks
Counts

Counts

x104 Component x104 102.0

102.0 101.0
1.4 1
101.0 188.0
1.2
188.0 0.8
1
0.8 0.6
0.6 0.4
0.4
0.2 0.2

0 0
24.8 25 25.2 25.4 24.8 25 25.2 25.4
Acquisition Time (min) Acquisition Time (min)

Page 409 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.3279 Isovaleraldehyde dipropyl acetal 629370.4 64.2 1000431-60-3 C11H24O2
Component RT: 25.3279
Counts

x102 129.0
0.9 89.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
Isovaleraldehyde dipropyl acetal (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4 69.0 89.0 129.0
0.3
0.2 27.0
0.1 57.0
113.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
+ Scan (24.5122-25.5733 min, 105 scans) HH1.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.0
0.1 117.0 165.1
144.1 177.1 197.1 228.2 246.2 424.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.3279 EIC Peaks
Counts

Counts

x104 Component x103 129.0

2.25 129.0 89.0
2 7
89.0 177.0
1.75 6
87.0 87.0
1.5 5
1.25 177.0 235.0
4
1 235.0 3
0.75
0.5 2
0.25 1
0 0
24.75 25 25.25 24.6 24.8 25 25.2 25.4
Acquisition Time (min) Acquisition Time (min)

Page 410 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.3884 1-Methyl-3,3'-bi(1H-indole) 26763.8 58.6 1000326-82-9 C17H14N2
Component RT: 25.3884
Counts

x102 246.0
0.9
0.8
0.7 148.0
0.6 118.0
0.5
0.4
0.3
0.2
0.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
1-Methyl-3,3'-bi(1H-indole) (NIST20.L)
Counts

x102 246.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 122.0 218.0
77.0 234.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (25.3386-25.4406 min, 11 scans) HH1.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4 133.1
0.3
85.0 117.0
0.2 165.1
0.1
147.1 177.1 197.1 223.1 246.2 281.0 424.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.3884 EIC Peaks
Counts

Counts

x104 Component x103 246.0

246.0 118.0
1.4
148.0 5 148.0
1.2
1 118.0 4 247.0
0.8 247.0 245.0
3
0.6 245.0
2
0.4
0.2 1

0 0
25 25.2 25.4 25.35 25.4
Acquisition Time (min) Acquisition Time (min)

Page 411 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7889 Thiophen-2-methylamine, N,N-dihexyl- 10281.4 60.0 1000310-35-5 C17H31NS
Component RT: 25.7889
Counts

x102 210.1
0.9
0.8
97.0
0.7
0.6
0.5
0.4 195.1
0.3
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Thiophen-2-methylamine, N,N-dihexyl- (NIST20.L)
Counts

x102 97.0
0.9 210.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 281.0
43.0 53.0 112.0 126.0 140.0 184.0196.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.7711-25.8793 min, 11 scans) HH1.D
Counts

x102 94.0
0.9 118.1
0.8
81.1
0.7
0.6 106.1
0.5 240.2
133.0 207.0
0.4
165.1
0.3 144.0
0.2 195.1 228.2 281.1
255.1
0.1 424.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.7889 EIC Peaks
Counts

Counts

x103 Component x103 210.1

210.1 97.0
5
97.0 2.5 195.1
4 195.1 2
3 1.5
2 1
1 0.5
0 0
25.8 25.85 25.8 25.85
Acquisition Time (min) Acquisition Time (min)

Page 412 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8274 N-Indolylacetyl-beta-alanine 12983.4 51.1 66451-70-5 C13H14N2O3
Component RT: 25.8274
Counts

x102 118.0
0.9
0.8
0.7
0.6
0.5
0.4
130.1 246.2
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
N-Indolylacetyl-beta-alanine (NIST20.L)
Counts

x102 130.0
0.9
0.8 246.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1 77.0 103.0
45.0 56.0 65.0 89.0 117.0 146.0 157.0 174.0 187.0 202.0 217.0 229.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (25.8079-25.8793 min, 8 scans) HH1.D
Counts

x102 94.0
0.9
0.8 118.1
0.7 80.1
0.6 106.1
0.5 240.2
207.0
0.4 133.0
0.3 144.0 177.0
0.2 195.0 228.2 281.0
255.1
0.1 326.8 424.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.8274 EIC Peaks
Counts

Counts

x103 Component x103 118.0

118.0 130.1
7 246.2 246.2
5
6
130.1
5 4
4 3
3 2
2
1 1
0 0
25.8 25.85 25.82 25.84 25.86
Acquisition Time (min) Acquisition Time (min)

Page 413 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8793 Cyclopentanecarboxylic acid, 2-naphthyl 11915.7 58.5 1000307-58-1 C16H16O2
ester
Component RT: 25.8793
Counts

x102 240.2
0.9
0.8
0.7
0.6
0.5 145.0
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
Cyclopentanecarboxylic acid, 2-naphthyl ester (NIST20.L)
Counts

x102 144.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 69.0
0.2 240.0
115.0
0.1 41.0 97.0
27.0 55.0 77.0 127.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (25.8589-25.9507 min, 10 scans) HH1.D
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5 207.1
0.4
80.1 117.1 135.1 240.2
0.3 165.1
0.2 191.1
0.1 228.2 253.0 281.1
327.0 424.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.8793 EIC Peaks
Counts

Counts

x103 Component x103 240.2

7 240.2 144.0
6 145.0 3 145.0
5 144.0 2.5 268.0
4 268.0 2
3 1.5
2 1
1 0.5
0 0
25.9 25.88 25.9 25.92 25.94
Acquisition Time (min) Acquisition Time (min)

Page 414 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.9476 4H-Pyrido[1,2-a]pyrimidine-4-thione, 2- 14246.8 64.1 50993-74-3 C9H8N2S
methyl-
Component RT: 25.9476
Counts

x102 132.0
176.0
0.9
0.8 136.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
4H-Pyrido[1,2-a]pyrimidine-4-thione, 2-methyl- (NIST20.L)
Counts

x102 176.0
132.0
0.9
0.8
0.7
0.6
0.5
0.4 78.0
0.3
0.2 52.0
0.1 119.0
0
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (25.9201-26.0222 min, 11 scans) HH1.D
Counts

x102 81.0
0.9 94.1
0.8 105.0 207.0
0.7
0.6 121.1
0.5
145.0 281.1
0.4 164.0
0.3
191.1 224.0 255.1
0.2 424.5
0.1 267.9 327.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 25.9476 EIC Peaks
Counts

Counts

x103 Component x103 132.0

132.0 1.8 136.0
3
176.0 1.6 176.0
2.5 1.4
136.0
2 1.2
1
1.5 0.8
1 0.6
0.4
0.5 0.2
0 0
25.95 26 26.05 25.95 26 26.05
Acquisition Time (min) Acquisition Time (min)

Page 415 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.1475 Benzoic acid, 4-heptyl-, 4-cyanophenyl 11492.8 74.8 38690-76-5 C21H23NO2
ester
Component RT: 26.1475
Counts

x102 203.2
0.9
0.8
0.7
0.6 118.0
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
Benzoic acid, 4-heptyl-, 4-cyanophenyl ester (NIST20.L)
Counts

x102 203.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
91.0
0.1 118.0 131.0 145.0 159.0
29.0 43.0 55.0 65.0 77.0 103.0 173.0 189.0 236.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (26.1242-26.2160 min, 10 scans) HH1.D
Counts

x102 91.0 207.1

0.9 82.1 121.0
0.8
0.7 106.0 132.1
0.6
0.5
147.1 281.0
0.4
0.3 159.0
193.1
0.2 218.3 252.9
0.1 326.9 424.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.1475 EIC Peaks
Counts

Counts

x103 Component x103 203.2

6 203.2 118.0
3
118.0 204.2
5 2.5
204.2
4 2
3 1.5
2 1
1 0.5
0 0
26.15 26.2 26.15 26.175 26.2
Acquisition Time (min) Acquisition Time (min)

Page 416 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.1482 5-Ethyl-1,3-dimethyl-5- 11534.9 75.0 13861-98-8 C13H16N2O2
phenylimidazolidine-2,4-dione
Component RT: 26.1482
Counts

x102 203.0
0.9
0.8
0.7
0.6 118.0
0.5
0.4
0.3
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
5-Ethyl-1,3-dimethyl-5-phenylimidazolidine-2,4-dione (NIST20.L)
Counts

x102 118.0 203.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
77.0
0.2
91.0 103.0
0.1 29.0 42.0 51.0 70.0
15.0 130.0 146.0 174.0 187.0 232.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (26.1242-26.2160 min, 10 scans) HH1.D
Counts

x102 91.0 207.1

0.9 82.1 121.0
0.8
0.7 106.0 132.1
0.6
0.5
147.1 281.0
0.4
0.3 159.0
193.1
0.2 218.3 252.9
0.1 326.9 424.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.1482 EIC Peaks
Counts

Counts

x103 Component x103 203.0

203.0 118.0
3
5 118.0 204.0
2.5
4 204.0
2
3 1.5
2 1
1 0.5
0 0
26.15 26.2 26.15 26.175 26.2
Acquisition Time (min) Acquisition Time (min)

Page 417 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.3375 5-Undecen-3-yne, (E)- 155970.3 86.9 74744-31-3 C11H18
Component RT: 26.3375
Counts

x102 150.0
0.9 93.0
0.8 80.0
0.7
0.6
0.5
0.4 107.0
121.0
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
5-Undecen-3-yne, (E)- (NIST20.L)
Counts

x102 79.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 41.0 91.0
29.0
0.2 65.0 150.0
55.0 107.0
0.1 121.0
34.0 46.0 128.0 135.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.3107-26.3996 min, 9 scans) HH1.D
Counts

x102 80.1
0.9 93.1
0.8
0.7 150.1
0.6
0.5
0.4 207.0
121.1
0.3
0.2 136.1
0.1 281.0
179.0 228.1 253.1 326.9 355.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.3375 EIC Peaks
Counts

Counts

x105 Component x104 80.0

150.0 1.4 150.0
0.8
0.7 93.0 1.2 93.0
0.6 91.0 1 91.0
0.5 80.0 0.8 81.0
0.4
81.0 0.6
0.3
0.4
0.2
0.1 0.2
0 0
26.35 26.4 26.35 26.4
Acquisition Time (min) Acquisition Time (min)

Page 418 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.4431 (S)-(-)-1-Benzyl-2-pyrrolidinemethanol 31769.2 73.2 53912-80-4 C12H17NO
Component RT: 26.4431
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 161.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
(S)-(-)-1-Benzyl-2-pyrrolidinemethanol (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6 160.0
0.5
0.4
0.3
0.2
65.0
0.1 41.0
18.0 28.0 51.0 80.0 104.0 118.0 130.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (26.4098-26.6037 min, 20 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 81.0 118.1
207.1
0.2 105.1
133.0 166.1 184.1 281.1
0.1 231.1 411.3
327.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.4431 EIC Peaks
Counts

Counts

x104 Component x104 91.0

91.0 0.9 161.0
161.0 0.8 160.0
0.8
160.0 0.7
0.6 0.6
0.5
0.4 0.4
0.3
0.2 0.2
0.1
0
26.45 26.5 26.55 26.45 26.5 26.55
Acquisition Time (min) Acquisition Time (min)

Page 419 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.4436 4-Benzyl-4,5-dihydroisoxazole 39632.3 81.5 1000191-08-3 C10H11NO
Component RT: 26.4436
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 161.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
4-Benzyl-4,5-dihydroisoxazole (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
161.0
0.2
0.1 39.0 51.0 65.0
27.0 77.0 103.0 115.0 130.0 143.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (26.4098-26.6037 min, 20 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 81.0 118.1
207.1
0.2 105.1
133.0 166.1 184.1 281.1
0.1 231.1 411.3
327.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.4436 EIC Peaks
Counts

Counts

x104 Component x104 91.1

91.1 0.9 92.0
1.2
92.0 0.8 161.0
1 0.7
161.0 160.1
0.8 0.6
160.1
0.5
0.6
0.4
0.4 0.3
0.2 0.2
0.1
0
26.45 26.5 26.55 26.45 26.5 26.55
Acquisition Time (min) Acquisition Time (min)

Page 420 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.4804 2-Chloropropionic acid, phenyl ester 62362.4 54.6 1000357-77-5 C9H9ClO2
Component RT: 26.4804
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
184.1
0.4
118.0
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
2-Chloropropionic acid, phenyl ester (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 63.0 184.0
39.0 51.0 77.0 90.0
27.0 121.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (26.4506-26.5833 min, 14 scans) HH1.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 81.1 118.1
0.2 207.1
0.1 131.0 166.1 184.1 231.1 281.1 411.4
327.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.4804 EIC Peaks
Counts

Counts

x104 Component x104 94.1

94.1 93.1
1
2 93.1 184.1
184.1 0.8 118.0
1.5
118.0 0.6 264.2
1 264.2
0.4
0.5 0.2
0 0
26.4 26.45 26.5 26.55 26.45 26.5 26.55
Acquisition Time (min) Acquisition Time (min)

Page 421 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.6988 Dimethylamine(N- 4794.0 53.0 1000161-72-5 C9H14BF6NO2
B)(isopropenyloxycarbonylmethyl)bis(tri
fluoromethyl)borane
Component RT: 26.6988
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5 224.0
0.4
0.3 236.0
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Dimethylamine(N-B)(isopropenyloxycarbonylmethyl)bis(trifluoromethyl)borane (NIST20.L)
Counts

x102 94.0
0.9
0.8 236.0
0.7
0.6
0.5
0.4
0.3
0.2 44.0
0.1 132.0
58.0 74.0 116.0
30.0 151.0 166.0 182.0 203.0 224.0 250.0 274.0 293.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (26.6751-26.7261 min, 6 scans) HH1.D
Counts

x102 94.0
0.9
0.8
0.7
207.0
0.6
81.1
0.5
0.4 107.0 281.0
0.3
135.0
0.2 161.1 185.1 255.1
0.1 224.1 411.3
297.1 327.1 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.6988 EIC Peaks
Counts

Counts

x103 Component x103 94.0

2.5 94.0 224.0
224.0 3 236.0
2
236.0 2.5
1.5 2
1.5
1
1
0.5
0.5
0 0
26.7 26.72 26.74 26.7 26.72 26.74
Acquisition Time (min) Acquisition Time (min)

Page 422 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.1333 .gamma.-Sitosterol 1786960.8 68.7 83-47-6 C29H50O
Component RT: 27.1333
Counts

x102 414.4
0.9
0.8
0.7 107.1 303.3 329.3
0.6 213.1 396.5
0.5 81.1 133.1 159.0 255.2
0.4 147.0 381.4
0.3 173.1 199.1 231.2
0.2
0.1 354.3
289.3
316.2
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
.gamma.-Sitosterol (NIST20.L)
Counts

x102 414.0
0.9 107.0
0.8 43.0 145.0 213.0 329.0
0.7 95.0 119.0 303.0
0.6 57.0 159.0 255.0 396.0
0.5 273.0
231.0 381.0
0.4
0.3 173.0 199.0
0.2
354.0
0.1 29.0 288.0 315.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
+ Scan (27.1342-27.1546 min, 3 scans) HH1.D
Counts

x102 107.1
91.1
0.9
0.8
0.7 414.4
121.1
0.6 255.3
0.5 81.1 145.1
231.2
0.4 159.1 213.2 303.4 329.3 396.4
0.3 178.1 199.2
273.3 381.4
0.2 283.2
0.1 354.2 436.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 27.1333 EIC Peaks
Counts

Counts

x105 Component x104 414.4

414.4 0.9 105.0
1.6 0.8
107.1 107.1
1.4 0.7
1.2 303.3 95.1
0.6
1 105.0 0.5 303.3
0.8 95.1 0.4
0.6 0.3
0.4 0.2
0.2 0.1
0 0
27.2 27.4 27.2 27.4
Acquisition Time (min) Acquisition Time (min)

Page 423 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.3149 Dipyrrolo[1,2-a:-1',2'-d]pyrazine-5,10- 122279.2 86.8 52363-44-7 C10H14N2O4
dione, octahydro-2,7-dihydroxy-
Component RT: 27.3149
Counts

x102 86.0
0.9
0.8
0.7
0.6 226.1
0.5 140.1
0.4
0.3 112.1
0.2
0.1 154.1 198.0
168.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
Dipyrrolo[1,2-a:-1',2'-d]pyrazine-5,10-dione, octahydro-2,7-dihydroxy- (NIST20.L)
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 140.0 226.0
0.2 41.0 56.0 68.0 112.0
0.1 27.0
99.0 126.0 154.0 198.0
170.0 181.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (27.2260-27.4295 min, 20 scans) HH1.D
Counts

x102 86.1
0.9
0.8
0.7 140.1
95.0
0.6 226.1
0.5 207.0
119.1
0.4
0.3 154.0 414.4
281.0 303.3
0.2 175.1 255.2 396.4
329.3
0.1 355.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 27.3149 EIC Peaks
Counts

Counts

x104 Component x104 86.0

3.5 86.0 226.1
3 226.1 1.2 140.1
2.5 140.1 1 112.1
2 112.1 0.8 154.1
1.5 154.1 0.6
1 0.4
0.5 0.2
0 0
27.1 27.2 27.3 27.4 27.1 27.2 27.3 27.4
Acquisition Time (min) Acquisition Time (min)

Page 424 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.6723 Dipyrrolo[1,2-a:-1',2'-d]pyrazine-5,10- 121354.0 88.8 52363-44-7 C10H14N2O4
dione, octahydro-2,7-dihydroxy-
Component RT: 27.6723
Counts

x102 86.0
0.9
0.8
0.7
0.6 226.1
0.5
140.1
0.4
0.3 112.1
0.2
0.1 126.1 154.1
198.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
Dipyrrolo[1,2-a:-1',2'-d]pyrazine-5,10-dione, octahydro-2,7-dihydroxy- (NIST20.L)
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 140.0 226.0
0.2 41.0 56.0 68.0 112.0
0.1 27.0
99.0 126.0 154.0 198.0
170.0 181.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (27.6164-27.7973 min, 18 scans) HH1.D
Counts

x102 86.1
0.9
0.8
0.7
0.6 207.1
0.5
0.4 140.1
0.3
0.2 177.1 281.1
0.1 252.9 341.0 414.3
0
0 100 200 300 400 500 600 700 800 900 1000 1100
Mass-to-Charge (m/z)
Component RT: 27.6723 EIC Peaks
Counts

Counts

x104 Component x104 86.0

86.0 226.1
4 1.6
226.1 1.4 140.1
3.5
3 140.1 1.2 112.1
2.5 112.1 1 154.1
2 154.1 0.8
1.5 0.6
1 0.4
0.5 0.2
0
27.65 27.7 27.75 27.65 27.7 27.75
Acquisition Time (min) Acquisition Time (min)

Page 425 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.2134 Olean-12-en-3-ol, acetate, (3.beta.)- 952434.8 69.9 1616-93-9 C32H52O2
Component RT: 28.2134
Counts

x102 218.0
0.9
0.8
0.7
0.6
0.5 203.0
0.4
0.3
0.2
95.0
0.1 135.0 162.0 189.0 257.0 393.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500 520
Mass-to-Charge (m/z)
Olean-12-en-3-ol, acetate, (3.beta.)- (NIST20.L)
Counts

x102 218.0
0.9
0.8
0.7
0.6
0.5 203.0
0.4
0.3
0.2 43.0 69.0
95.0 119.0 189.0
0.1 55.0 147.0
29.0 257.0 368.0 396.0 468.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500 520
Mass-to-Charge (m/z)
+ Scan (28.0524-28.6339 min, 57 scans) HH1.D
Counts

x102 218.2
0.9
0.8
0.7
0.6
203.2
0.5
0.4
95.1
0.3 189.2
81.1 121.1
0.2 281.1
147.1 231.2
0.1 253.1 411.4
327.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 28.2134 EIC Peaks
Counts

Counts

x105 Component x104 218.0

218.0 203.0
0.8 2.5
0.7 203.0 189.0
0.6 219.0 2 95.0
0.5 95.0 1.5 219.0
0.4
189.0
0.3 1
0.2
0.5
0.1
0 0
28.2 28.4 28.6 28.2 28.4 28.6
Acquisition Time (min) Acquisition Time (min)

Page 426 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.4303 Imidazole, 4-trifluoroacetyl- 81187.6 50.9 105480-28-2 C5H3F3N2O
Component RT: 28.4303
Counts

x102 95.0
0.9
0.8 164.0
0.7
0.6
0.5
0.4 80.0
0.3 120.0
0.2
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
Imidazole, 4-trifluoroacetyl- (NIST20.L)
Counts

x102 95.0
0.9
0.8
0.7
0.6 164.0
0.5
0.4
0.3 67.0
0.2
0.1 50.0
41.0 58.0 74.0 81.0 89.0 108.0 120.0 128.0 136.0 145.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (28.3482-28.5421 min, 20 scans) HH1.D
Counts

x102 177.2
189.2207.1
0.9
0.8 121.1
0.7 95.1
0.6 218.3
81.1
0.5 133.1
0.4
0.3 231.2 411.4
161.1 281.1
0.2 426.4
0.1 253.1
297.1 330.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 28.4303 EIC Peaks
Counts

Counts

x104 Component x103 95.0

95.0 191.0
0.9 5
0.8 191.0 80.0
0.7 164.0 4 427.0
0.6
427.0 3 164.0
0.5
0.4 80.0
0.3 2
0.2 1
0.1
0 0
28.4 28.5 28.3 28.4 28.5 28.6
Acquisition Time (min) Acquisition Time (min)

Page 427 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.4395 4H-1-Benzopyran-4-one, 5-hydroxy-7- 232866.9 66.2 480-34-2 C11H10O4
methoxy-2-methyl-
Component RT: 28.4395
Counts

x102 148.0
0.9
0.8 91.0
0.7
0.6
0.5
0.4 206.0
95.0 177.0
0.3
0.2 161.0
0.1 123.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl- (NIST20.L)
Counts

x102 206.0
0.9
0.8
0.7
0.6
0.5
0.4 177.0
0.3
0.2 43.0 69.0 148.0 163.0
0.1 51.0 79.0 95.0 123.0
62.0 108.0 138.0
191.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (28.3380-28.5625 min, 23 scans) HH1.D
Counts

x102 207.1
177.2
0.9 189.2
0.8 109.1
0.7 95.1
0.6 81.1 218.3
0.5 133.1
0.4
0.3 161.1 231.2 281.1 411.4
0.2 426.4
253.1
0.1 330.9 355.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 28.4395 EIC Peaks
Counts

Counts

x104 Component x104 177.0

2.25 148.0 95.0

0.8
2 91.0 91.0
0.7
1.75 206.0 148.0
0.6
1.5
1.25 177.0 0.5 206.0
1 95.0 0.4
0.75 0.3
0.5 0.2
0.25 0.1
0 0
28.2 28.4 28.6 28.2 28.3 28.4 28.5 28.6
Acquisition Time (min) Acquisition Time (min)

Page 428 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.4395 6-Phthalazinecarboxylic acid, 1,2,3,4- 229760.6 62.9 1000351-62-6 C9H6N2O4
tetrahydro-1,4-dioxo-
Component RT: 28.4395
Counts

x102 148.1
0.9
0.8
0.7
91.1
0.6
0.5
0.4 206.1
0.3 95.1
0.2 163.1 177.1
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
6-Phthalazinecarboxylic acid, 1,2,3,4-tetrahydro-1,4-dioxo- (NIST20.L)
Counts

x102 148.0
0.9
0.8 206.0
0.7
0.6
0.5
0.4
0.3 75.0
0.2 50.0 65.0 120.0
39.0 103.0 176.0
0.1 91.0 166.0
33.0 135.0 189.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (28.3380-28.5625 min, 23 scans) HH1.D
Counts

x102 207.1
177.2
0.9 189.2
0.8 109.1
0.7 95.1
0.6 81.1 218.3
0.5 133.1
0.4
0.3 161.1 231.2 281.1 411.4
0.2 426.4
253.1
0.1 330.9 355.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 28.4395 EIC Peaks
Counts

Counts

x104 Component x104 177.1

2.25 148.1 95.1

0.8
2 91.1 91.1
0.7
1.75 206.1 148.1
1.5 0.6
1.25 95.1 0.5 206.1
1 177.1 0.4
0.75 0.3
0.5 0.2
0.25 0.1
0 0
28.2 28.4 28.6 28.2 28.3 28.4 28.5 28.6
Acquisition Time (min) Acquisition Time (min)

Page 429 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.4504 Germanicol 861842.6 81.7 465-02-1 C30H50O
Component RT: 28.4504
Counts

x102 204.0
177.0
0.9
0.8
0.7
0.6 95.0
0.5
0.4 81.0 109.0
0.3 135.0 411.0
231.0
0.2 161.0
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Germanicol (NIST20.L)
Counts

x102 189.0
204.0
0.9
0.8
0.7 95.0
0.6
0.5 81.0
0.4 109.0
55.0
0.3 135.0
161.0 231.0 426.0
0.2
218.0
0.1 29.0 257.0 283.0 311.0 357.0 393.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
+ Scan (28.4299-28.4809 min, 6 scans) HH1.D
Counts

x102 177.2
95.1
0.9
0.8
0.7
109.1 205.2
0.6
0.5 121.1 218.2
0.4 135.1
0.3 161.1 411.4
81.1 231.2 281.1
0.2
0.1 253.1 297.2 315.1 340.9 393.4
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.4504 EIC Peaks
Counts

Counts

x105 Component x104 204.0

204.0 0.9 189.0
0.9
0.8 189.0 0.8 177.0
0.7 177.0 0.7 95.0
0.6 0.6
95.0 205.0
0.5 0.5
0.4 205.0 0.4
0.3 0.3
0.2 0.2
0.1 0.1
0
28.4 28.5 28.6 28.4 28.5 28.6
Acquisition Time (min) Acquisition Time (min)

Page 430 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.4592 Cannabichromene 92399.9 59.6 20675-51-8 C21H30O2
Component RT: 28.4592
Counts

x102 231.0
0.9
0.8
0.7 175.0
0.6
0.5
0.4
0.3
0.2 160.0
0.1 105.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Cannabichromene (NIST20.L)
Counts

x102 231.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 174.0
0.1 41.0 55.0 69.0 187.0 201.0
91.0 115.0 131.0 145.0 160.0 217.0 245.0 271.0 299.0 314.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (28.3074-28.6600 min, 35 scans) HH1.D
Counts

x102 218.3
177.2
0.9
0.8
121.1
0.7 95.1
0.6
0.5 81.1
133.1
0.4
0.3 231.2 281.1
161.1 411.4
0.2 426.4
253.1
0.1 297.2 327.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
Component RT: 28.4592 EIC Peaks
Counts

Counts

x104 Component x103 175.0

231.0 105.0
0.9 3
0.8 175.0 231.0
0.7 2.5
160.0 160.0
0.6 2
174.0 174.0
0.5
0.4 105.0 1.5
0.3 1
0.2
0.5
0.1
0 0
28.4 28.5 28.6 28.4 28.5 28.6
Acquisition Time (min) Acquisition Time (min)
File Name LM.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Sample Name Sample Type Sample
Method Path Name Method Version
Acq. Method File CHIET THUC VAT_CHUAN_1 Acq. Method Path D:\MassHunter\GCMS\1\methods\THAY HA_CHIET MAU
THUC VAT\
Page 431 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
File Name LM.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Acq. Date-Time 10/20/2023 2:47:35 PM Acq. Operator
Instrument Name GCMS-PAL-EI Dil. 1

Component RT Compound Name CAS# Formula Component Match Factor Estimated

Area Conc.
1.8755 1,5-Decadiyne 53963-03-4 C10H14 44210.9 76.1
1.8755 2,8-Decadiyne 4116-93-2 C10H14 45253.0 73.3
2.3259 2-Imidazolidinone 120-93-4 C3H6N2O 7364394.3 98.4
2.5408 1-Penten-3-one 1629-58-9 C5H8O 181141.7 97.7
2.8436 1H-Pyrazole, 4,5-dihydro-5-methyl- 1568-20-3 C4H8N2 239462.6 93.6
4.2337 2,2-Dimethoxybutane 3453-99-4 C6H14O2 105801.9 89.9
11.4741 Pyrazinamide 98-96-4 C5H5N3O 197260.5 97.8
16.8000 Catechol 120-80-9 C6H6O2 52084.4 80.2
17.3926 Benzene, (ethenyloxy)- 766-94-9 C8H8O 138175.6 94.8
18.8921 4-Chloro-1-azabicyclo[2.2.2]octane 5960-95-2 C7H12ClN 50142.4 89.4
18.9410 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- 28564-83-2 C6H8O4 16705.9 73.4
19.7864 4-Hydroxy-2-methylacetophenone 875-59-2 C9H10O2 44363.5 88.3
20.1511 3-(1H-Pyrrol-3-yl)propionic acid, methyl ester 150985-69-6 C8H11NO2 27044.7 62.6
21.3534 Cyclopentanemethanol, 1-amino- 10316-79-7 C6H13NO 89186.0 91.2
21.3822 4-Vinylbenzene-1,2-diol 6053-02-7 C8H8O2 51428.9 78.5
21.5075 Thiazole, 5-phenyl- 1826-13-7 C9H7NS 3489.0 79.4
21.7203 3-Hexene, 2,2-dimethyl-, (E)- 690-93-7 C8H16 34972.2 80.1
21.7210 2-Acetonylcyclopentanone 60415-94-3 C8H12O2 47964.3 83.0
21.7599 Benzoic acid, 4-hydroxy- 99-96-7 C7H6O3 28262.1 83.4
21.9027 1H-1,3-Benzimidazole-5,6-diamine, 1,2-dimethyl- 1000319-10-3 C9H12N4 21308.3 76.8
21.9401 1-Iodoundecane 4282-44-4 C11H23I 8911.5 80.7
22.1005 Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl 166273-38-7 C19H30O3 50479.9 79.8
esters
22.1562 Cyclohexane, pentyl- 4292-92-6 C11H22 131503.1 74.0
22.1715 Decanoic acid, 3-hexenyl ester, (Z)- 85554-69-4 C16H30O2 152114.4 71.4
22.2338 Tetrahydropyrrole-3-amino-2,5-dione 1000130-67-1 C4H6N2O2 24447.2 61.0
22.3270 2,2-Dimethylpropanoic acid, cyclobutyl ester 1000282-84-8 C9H16O2 16426.7 82.2
22.3512 1,2,4,5-Tetrazin-3-amine, 6-methyl- 14418-27-0 C3H5N5 81022.9 58.9
22.5260 2,4-Diamino-5-[3,4,5-trimethoxybenzoxy]pyrimidine 35967-20-5 C14H16N4O5 45511.3 61.1
22.5260 1-[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2(1H)- 1000305-52-0 C16H17NO5 122366.7 50.1
pyridinone
22.5648 Bicyclo[3.1.0]hexan-2-one, 1,5-bis(1,1- 19377-95-8 C16H28O 21761.7 74.2
dimethylethyl)-3,3-dimethyl-
22.6792 Fumaric acid, cis-hex-3-enyl propyl ester 1000348-85-9 C13H20O4 40675.3 55.2
22.7110 Trimethylindium 3385-78-2 C3H9In 31932.8 68.0
22.7167 Pyrrole, 2-methyl-5-phenyl- 3042-21-5 C11H11N 8261.0 77.2
22.9426 1H-1,2,4-Triazol-1-acetic acid, 3-amino-, methyl ester 1000270-80-4 C5H8N4O2 178764.4 85.8
22.9516 Butanediamide, 2-methylene- 3786-29-6 C5H8N2O2 619372.4 74.4
22.9540 .epsilon.-N-Formyl-L-lysine 1190-48-3 C7H14N2O3 2210929.3 76.7
22.9576 1,2,4,5-Tetrazine-3,6-diamine 19617-90-4 C2H4N6 730454.8 88.6
22.9711 1H-Pyrazole, 4,5-dihydro-5,5-dimethyl-4- 106251-09-6 C8H14N2 46405.2 69.7
isopropylidene-
23.0827 9-Acetoxy-3-isobutyl-5-methylbicyclo(4.3.0)non-2- 1000427-20-9 C16H26O2 5186.6 72.0
ene
23.1922 Homovanillic acid 306-08-1 C9H10O4 49321.3 85.5
23.4383 4,4-Ethylenedioxy-1-pentylamine 66442-97-5 C7H15NO2 30763.8 61.2
23.4383 (S)-Methyl 2,3-dihydroxypropanoate, methyl ether 354578-58-8 C5H10O4 28714.2 60.0
23.5419 1-Iodoundecane 4282-44-4 C11H23I 16846.6 84.5
23.6222 2-Hydroxymethyl-2-methyl-pyrrolidine-1- 1010189-82-1 C7H13NO2 13586.0 56.4
carboxaldehyde
23.7768 Conifegrol 129350-09-0 C20H28O3 104800.1 75.5
24.0309 Loliolide 5989-02-6 C11H16O3 43495.7 66.5
24.6518 3,5-Dimethoxy-4-hydroxyphenylacetic acid 4385-56-2 C10H12O5 11538.6 72.3
24.7453 2-Butanone, 4-methoxy- 6975-85-5 C5H10O2 31572.4 61.0
24.7453 Pentadecanoic acid, 14-methyl-, methyl ester 5129-60-2 C17H34O2 21450.7 55.3
24.7679 Phosphoric acid, dibutyl 1,1-dimethyl-2,2,3,3- 1000298-93-9 C13H25F4O4P 10655.1 65.8
tetrafluoropropyl ester
24.8269 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8- 82304-66-3 C17H24O3 51103.4 53.9
dione
24.8826 1,2-Benzenediol, O-(4-methylbenzoyl)-O'-(2- 1000329-76-1 C22H15F3O4 114077.4 61.8
(trifluoromethyl)benzoyl)-
24.9102 2-Ethyl-1-methyl(tetramethylene)silyloxyhexane 1000216-89-5 C13H28OSi 623712.2 59.1
24.9670 m-Methoxybenzontrile 1527-89-5 C8H7NO 3176035.3 71.6
24.9964 Phthalimide 85-41-6 C8H5NO2 187472.3 76.4
25.0066 Dibutyl phthalate 84-74-2 C16H22O4 56064.0 92.3
25.1667 1-Hexene, 1-iodo-, (E)- 16644-98-7 C6H11I 23773.7 64.8
25.6950 7-Octen-2-ol, 2,6-dimethyl- 18479-58-8 C10H20O 67967.5 80.0
Page 432 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name CAS# Formula Component Match Factor Estimated
Area Conc.
25.7908 1-Nonadecene 18435-45-5 C19H38 137789.8 62.2
25.7948 2-Fluorobenzylamine, N,N-dinonyl 1000310-31-7 C25H44FN 21889.5 60.4
25.8088 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- 463-40-1 C18H30O2 387038.4 87.5
25.8790 D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, nonyl 1000347-80-4 C21H27F6NO3 86772.5 55.1
ester
26.1212 3,5-Dinitro-4-hydroxybenzaldehyde 52132-61-3 C7H4N2O6 6349.2 60.2
26.1693 Carbonic acid, monoamide, N-(2-pentyl)-N- 1000490-01-8 C23H45NO2 1604.8 50.8
tetradecyl-, allyl ester
26.2544 (E,E)-3,5-Undecadien-1-yne 86448-54-6 C11H16 18964.0 84.4
26.3385 5-Undecen-3-yne, (Z)- 74744-30-2 C11H18 263722.4 84.3
26.5335 9,12-Octadecadiynoic acid, methyl ester 1000333-56-4 C19H30O2 841603.0 89.2
26.5374 4-Ethyl-7-iodotropolone 4508-96-7 C9H9IO2 42679.6 57.1
26.7594 2-Methyl-7-exo-vinylbicyclo[4.2.0]oct-1(2)-ene 107914-89-6 C11H16 108464.5 81.4
27.7106 Hexadecanoic acid, 2-hydroxy-1- 23470-00-0 C19H38O4 45464.2 56.1
(hydroxymethyl)ethyl ester
27.7121 3-tert-Butyl-1-methyl-1H-pyrazole-5-carboxylic acid, 1000472-64-6 C12H22N2O2Si 30930.5 58.4
trimethylsilyl ester
27.8507 2-Indolecarboxylic acid, 4,6-difuloro-3-formyl-7- 1000116-27-0 C13H11F2NO5 158183.9 53.2
hydroxy-5-methoxy-, eth
27.8540 Benzene, 1,2-bis(1-buten-3-yl)- 1000162-73-9 C14H18 282842.0 78.5
27.8543 Pyrazine, 2-chloro-3-(1-methylpropyl)- 57674-18-7 C8H11ClN2 122430.5 51.5
27.9475 10,10-Dichloro-9-oxa-10-sila-9,10- 20470-98-8 C12H8Cl2OSi 698.5 50.5
dihydrophenanthrene
27.9512 1,3-Benzenediol, o-(2-bromopropionyl)- 1000330-81-7 C9H9BrO3 11303.1 52.6
28.9423 6H-Dibenzo[b,d]pyran-6-one, 7,9-dihydroxy-3- 56771-85-8 C15H12O5 5711.2 65.9
methoxy-1-methyl-

Page 433 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Sample Chromatogram
+ TIC Scan LM.D ()
Counts

2.3259
x106

2.8
2.75
2.7
2.65
2.6
2.55
2.5
2.45
2.4
2.35
2.3
2.25
2.2
2.15
2.1
2.05
2
1.95
1.9
1.85
1.8
1.75
1.7
1.65
1.6
1.55
1.5
1.45
1.4
1.35
1.3
1.25
1.2
1.15
1.1
1.05
1
0.95
0.9
0.85
0.8
0.75
0.7
0.65
26.5335

0.6
0.55
24.9102

0.5
0.45
22.9540

0.4
0.35
25.8088

0.3
27.8540

0.25
2.8436

11.4741

0.2
23.7768
22.5260
21.7210

0.15
17.3926
4.2337

20.1511
18.8921
16.8000
1.8755

0.1
0.05
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
Acquisition Time (min)
Page 434 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
1.8755 1,5-Decadiyne 44210.9 76.1 53963-03-4 C10H14
Component RT: 1.8755
Counts

x102 91.1
0.9
0.8
0.7
0.6 105.1
0.5
0.4
81.1 119.0
0.3 128.1
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
1,5-Decadiyne (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 39.0 53.0 65.0 105.0
77.0
0.2 95.0
0.1 27.0 119.0
74.0 86.0 133.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
+ Scan (1.8563-1.9543 min, 9 scans) LM.D
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 105.2 117.0
82.1
0.2 144.9 165.0
0.1 179.0 191.0 215.2 239.0
253.1 277.0 300.2 314.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 1.8755 EIC Peaks
Counts

Counts

x104 Component x103 91.1

91.1 2.5 105.1
1
105.1 93.1
0.8 2
93.1 106.1
0.6 106.1 1.5 95.1

0.4 95.1 1

0.2 0.5

0 0
1.9 2 2.1 1.9 2 2.1
Acquisition Time (min) Acquisition Time (min)

Page 435 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
1.8755 2,8-Decadiyne 45253.0 73.3 4116-93-2 C10H14
Component RT: 1.8755
Counts

x102 91.0
0.9
0.8
105.0
0.7
0.6
0.5
0.4
81.0 119.0
0.3 128.0
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
2,8-Decadiyne (NIST20.L)
Counts

x102 91.0
0.9 119.0
0.8 53.0
0.7
0.6 41.0 79.0 106.0
0.5
0.4 27.0
0.3 67.0
0.2 133.0
0.1
15.0 74.0 86.0 98.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (1.8563-1.9543 min, 9 scans) LM.D
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 105.2 117.0
82.1
0.2 144.9 165.0
0.1 179.0 191.0 215.2 239.0
253.1 277.0 300.2 314.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 1.8755 EIC Peaks
Counts

Counts

x104 Component x103 91.0

91.0 2.5 105.0
1
105.0 93.0
2
0.8 93.0 106.0
0.6 106.0 1.5 95.0
95.0 1
0.4

0.2 0.5

0 0
1.9 2 2.1 1.9 2 2.1
Acquisition Time (min) Acquisition Time (min)

Page 436 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.3259 2-Imidazolidinone 7364394.3 98.4 120-93-4 C3H6N2O
Component RT: 2.3259
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.0
0
22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96
Mass-to-Charge (m/z)
2-Imidazolidinone (NIST20.L)
Counts

x102 86.0
0.9
0.8
0.7
0.6 30.0
0.5
0.4
0.3
0.2 42.0
0.1 33.0 58.0
0
22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96
Mass-to-Charge (m/z)
+ Scan (2.2817-2.5061 min, 23 scans) LM.D
Counts

x102 86.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Component RT: 2.3259 EIC Peaks
Counts

Counts

x106 Component x106 86.0

86.0 87.0
2.25 2
2 87.0 1.75 85.0
1.75 85.0 1.5 84.0
1.5 1.25
84.0 88.0
1.25 1
1 88.0
0.75
0.75
0.5 0.5
0.25 0.25
0 0
2.3 2.35 2.4 2.45 2.3 2.35 2.4 2.45
Acquisition Time (min) Acquisition Time (min)

Page 437 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.5408 1-Penten-3-one 181141.7 97.7 1629-58-9 C5H8O
Component RT: 2.5408
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.1 88.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
1-Penten-3-one (NIST20.L)
Counts

x102 55.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 27.0
84.0
0.2 29.0
0.1 57.0
15.0 39.0 43.0 50.0 53.0 61.0 67.0 81.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.5007-2.6546 min, 15 scans) LM.D
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
91.1 105.0 118.9 130.9 140.9 152.1 161.0 206.9 218.9
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Component RT: 2.5408 EIC Peaks
Counts

Counts

x104 Component x104 84.1

8 84.1 85.1
6
7 85.1 83.1
6 5
83.1 81.1
5 81.1 4 88.0
4 3
88.0
3
2
2
1 1
0 0
2.45 2.5 2.55 2.6 2.55 2.6
Acquisition Time (min) Acquisition Time (min)

Page 438 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.8436 1H-Pyrazole, 4,5-dihydro-5-methyl- 239462.6 93.6 1568-20-3 C4H8N2
Component RT: 2.8436
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90
Mass-to-Charge (m/z)
1H-Pyrazole, 4,5-dihydro-5-methyl- (NIST20.L)
Counts

x102 69.0
0.9
0.8 42.0
0.7
0.6
0.5 84.0
0.4
0.3
28.0
0.2
0.1 39.0 56.0
53.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90
Mass-to-Charge (m/z)
+ Scan (2.7984-2.9652 min, 17 scans) LM.D
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
81.0 91.1 105.0 121.0 130.9 144.0 158.9 165.0 183.1
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195
Mass-to-Charge (m/z)
Component RT: 2.8436 EIC Peaks
Counts

Counts

x105 Component x105 84.1

84.1 85.1
0.8
85.1 83.1
0.8 0.7
83.1 0.6
0.6 0.5
0.4
0.4
0.3
0.2 0.2
0.1
0 0
2.85 2.9 2.95 2.8 2.85 2.9 2.95
Acquisition Time (min) Acquisition Time (min)

Page 439 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
4.2337 2,2-Dimethoxybutane 105801.9 89.9 3453-99-4 C6H14O2
Component RT: 4.2337
Counts

x102 87.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 103.0
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
2,2-Dimethoxybutane (NIST20.L)
Counts

x102 87.0
43.0
0.9 89.0
55.0
0.8
0.7
0.6 29.0
0.5
0.4 45.0
0.3 27.0 40.0
0.2 31.0 57.0
47.0 59.0 103.0
0.1 71.0 91.0
25.0 33.0 49.0 53.0 65.0 81.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
+ Scan (4.1935-4.3527 min, 16 scans) LM.D
Counts

x102 89.1
0.9
0.8
0.7
0.6 87.1
0.5
0.4
0.3
0.2
103.1
0.1
81.0 94.9 97.1 104.9 115.1 119.1 128.1 131.0
0
75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Component RT: 4.2337 EIC Peaks
Counts

Counts

x104 Component x104 87.2

87.2 1.4 89.0
3
89.0 1.2 103.0
2.5
103.0 1 86.2
2
86.2 0.8 88.0
1.5
88.0 0.6
1 0.4
0.5 0.2
0 0
4.25 4.3 4.35 4.25 4.3 4.35
Acquisition Time (min) Acquisition Time (min)

Page 440 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
11.4741 Pyrazinamide 197260.5 97.8 98-96-4 C5H5N3O
Component RT: 11.4741
Counts

x102 80.1
0.9
0.8
0.7 123.1
0.6
0.5
0.4
0.3
0.2
0.1
91.1
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Pyrazinamide (NIST20.L)
Counts

x102 80.0
123.0
0.9
0.8
0.7 53.0
0.6
0.5
0.4
0.3 44.0
0.2
0.1
64.0 69.0 95.0 107.0
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (11.4264-11.6370 min, 21 scans) LM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
123.1
0.3
0.2
0.1 81.0 84.1 89.0 91.1 94.0 97.2 105.1 111.9 115.0 121.0
0
74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 124 126 128 130
Mass-to-Charge (m/z)
Component RT: 11.4741 EIC Peaks
Counts

Counts

x104 Component x104 80.1

80.1 123.1
6 4
123.1 81.1
3.5
5 81.1 3 124.1
4 124.1 2.5 91.1
3 91.1 2
1.5
2
1
1 0.5
0 0
11.5 11.6 11.5 11.55 11.6
Acquisition Time (min) Acquisition Time (min)

Page 441 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
16.8000 Catechol 52084.4 80.2 120-80-9 C6H6O2
Component RT: 16.8000
Counts

x102 110.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 81.1
0.1 92.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
Catechol (NIST20.L)
Counts

x102 110.0
0.9
0.8
0.7
0.6
0.5
0.4 64.0
0.3
0.2 53.0 81.0
92.0
0.1 27.0 31.0 39.0
14.0 19.0 46.0 58.0 69.0 74.0 79.0 95.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (16.7430-17.0747 min, 33 scans) LM.D
Counts

x102 110.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 81.0
91.9
0.1 86.0 95.0 117.1 121.1
105.0 128.1 143.9
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Component RT: 16.8000 EIC Peaks
Counts

Counts

x103 Component x103 110.0

110.0 81.1
6 81.1 5 92.0
5 92.0 4
4
3
3
2 2

1 1
0 0
16.8 16.9 17 16.8 16.9 17
Acquisition Time (min) Acquisition Time (min)

Page 442 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.3926 Benzene, (ethenyloxy)- 138175.6 94.8 766-94-9 C8H8O
Component RT: 17.3926
Counts

x102 120.1
0.9
0.8
0.7
0.6
0.5 91.1
0.4
0.3
0.2
0.1 94.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
Benzene, (ethenyloxy)- (NIST20.L)
Counts

x102 120.0
0.9
0.8
0.7 91.0
0.6
0.5
0.4
94.0
0.3
0.2 77.0
51.0
39.0 65.0
0.1 27.0 55.0
46.0 74.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
+ Scan (17.3406-17.7480 min, 40 scans) LM.D
Counts

x102 120.1
0.9
0.8
0.7
0.6
0.5
0.4 91.1
0.3
0.2
0.1 94.0
80.9 84.1 89.0 96.8 100.9 105.0 110.0 115.0 123.1 128.0 133.0 140.9 147.1
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
Component RT: 17.3926 EIC Peaks
Counts

Counts

x104 Component x104 120.1

1.8 120.1 91.1
0.9
1.6 91.1 0.8 119.0
1.4 0.7
119.0 94.0
1.2 0.6
1 94.0 121.1
0.5
0.8 121.1 0.4
0.6 0.3
0.4 0.2
0.2 0.1
0 0
17.4 17.5 17.6 17.7 17.4 17.5 17.6 17.7
Acquisition Time (min) Acquisition Time (min)

Page 443 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.8921 4-Chloro-1-azabicyclo[2.2.2]octane 50142.4 89.4 5960-95-2 C7H12ClN
Component RT: 18.8921
Counts

x102 110.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
81.1
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
4-Chloro-1-azabicyclo[2.2.2]octane (NIST20.L)
Counts

x102 110.0
0.9
0.8
42.0
0.7
0.6
0.5
0.4
0.3
27.0
0.2
0.1 53.0 81.0
145.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (18.8091-19.1763 min, 37 scans) LM.D
Counts

x102 110.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 84.1
0.2 144.0
91.1 101.0 126.1
0.1 119.0 130.9 140.0 155.2 161.2 170.9 182.1 191.0
0
65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205
Mass-to-Charge (m/z)
Component RT: 18.8921 EIC Peaks
Counts

Counts

x103 Component x103 110.0

110.0 7 81.1
7 81.1 111.1
6
6
111.1 5
5
4
4
3 3
2 2
1 1
0 0
18.9 19 19.1 18.9 19 19.1
Acquisition Time (min) Acquisition Time (min)

Page 444 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.9410 4H-Pyran-4-one, 2,3-dihydro-3,5- 16705.9 73.4 28564-83-2 C6H8O4
dihydroxy-6-methyl-
Component RT: 18.9410
Counts

x102 144.0
0.9
0.8 126.1
0.7
0.6
0.5 101.0
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4 144.0
101.0
0.3 55.0
72.0
0.2 27.0
0.1 58.0 85.0 98.0 115.0 126.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (18.8917-19.0729 min, 17 scans) LM.D
Counts

x102 110.0
0.9
0.8
0.7
0.6
0.5
0.4 81.0
0.3 144.0
0.2 126.1
91.1 101.0
0.1 96.0 118.9 140.0 170.9 191.0
0
65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205
Mass-to-Charge (m/z)
Component RT: 18.9410 EIC Peaks
Counts

Counts

x103 Component x103 144.0

5 144.0 126.1
2.25
126.1 2 101.0
4
101.0 1.75
3 1.5
1.25
2 1
0.75
1 0.5
0.25
0 0
18.95 19 18.95 19
Acquisition Time (min) Acquisition Time (min)

Page 445 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.7864 4-Hydroxy-2-methylacetophenone 44363.5 88.3 875-59-2 C9H10O2
Component RT: 19.7864
Counts

x102 150.0
0.9 135.0
0.8
0.7
0.6
0.5
0.4
107.0
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
4-Hydroxy-2-methylacetophenone (NIST20.L)
Counts

x102 135.0
0.9
0.8
0.7
0.6
0.5
0.4 150.0
0.3 77.0 107.0
0.2
0.1 43.0 51.0
15.0 27.0 63.0 74.0 91.0 121.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (19.7509-19.9007 min, 15 scans) LM.D
Counts

x102 135.0
0.9
0.8
150.1
0.7
0.6
0.5
0.4
0.3 110.0
0.2 84.0
91.0 96.9
0.1 102.9 119.0 126.0 143.9 155.0 164.8
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175
Mass-to-Charge (m/z)
Component RT: 19.7864 EIC Peaks
Counts

Counts

x104 Component x103 150.0

150.0 135.0
1.2
135.0 6 107.0
1
107.0 5 136.0
0.8 4
136.0
0.6 3
0.4 2
0.2 1
0 0
19.8 19.85 19.9 19.8 19.85 19.9
Acquisition Time (min) Acquisition Time (min)

Page 446 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.1511 3-(1H-Pyrrol-3-yl)propionic acid, methyl 27044.7 62.6 150985-69-6 C8H11NO2
ester
Component RT: 20.1511
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 153.0
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
3-(1H-Pyrrol-3-yl)propionic acid, methyl ester (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4 94.0 153.0
0.3
0.2
0.1 28.0 39.0 53.0 67.0 122.0
47.0 59.0 110.0 138.0 149.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (20.1163-20.1966 min, 8 scans) LM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
153.1
0.2
110.0
0.1 96.0 123.0 135.0 160.9 179.2 253.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.1511 EIC Peaks
Counts

Counts

x104 Component x104 80.0

80.0 0.9 153.0
1.2 153.0 0.8 81.0
1 81.0 0.7
0.6
0.8
0.5
0.6 0.4
0.4 0.3
0.2
0.2
0.1
0
20.2 20.3 20.14 20.16 20.18 20.2
Acquisition Time (min) Acquisition Time (min)

Page 447 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.3534 Cyclopentanemethanol, 1-amino- 89186.0 91.2 10316-79-7 C6H13NO
Component RT: 21.3534
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 86.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
Cyclopentanemethanol, 1-amino- (NIST20.L)
Counts

x102 84.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 67.0
30.0 41.0 73.0 86.0
0.1 56.0
15.0 18.0 44.0 51.0 65.0 77.0 82.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (21.2218-21.5228 min, 30 scans) LM.D
Counts

x102 84.1
0.9
0.8 136.1
0.7
0.6
0.5
0.4
0.3 121.1
0.2
0.1 94.0
147.1 161.0 192.1 253.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.3534 EIC Peaks
Counts

Counts

x104 Component x103 84.1

84.1 8 86.2
1
86.2 7 85.1
0.8 6
85.1 87.2
5
0.6 87.2
4
0.4 3
0.2 2
1
0 0
21.3 21.4 21.5 21.3 21.4 21.5
Acquisition Time (min) Acquisition Time (min)

Page 448 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.3822 4-Vinylbenzene-1,2-diol 51428.9 78.5 6053-02-7 C8H8O2
Component RT: 21.3822
Counts

x102 136.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 89.0
0.2
110.0
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
4-Vinylbenzene-1,2-diol (NIST20.L)
Counts

x102 136.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 89.0
0.2
0.1 51.0 55.0 63.0 77.0 110.0
39.0 59.0 68.0 119.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (21.3498-21.4820 min, 13 scans) LM.D
Counts

x102 136.1
0.9
0.8 84.1
0.7
0.6
0.5
0.4
0.3 121.1
0.2 89.1
110.0
0.1 156.9 171.1 192.1 253.0 330.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.3822 EIC Peaks
Counts

Counts

x104 Component x104 136.0

136.0 1.4 89.0
2
89.0 1.2 110.0
1.75
1.5 90.0 1 90.0
1.25 110.0 0.8 135.0
1 135.0 0.6
0.75
0.4
0.5
0.25 0.2
0 0
21.4 21.45 21.4 21.45
Acquisition Time (min) Acquisition Time (min)

Page 449 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5075 Thiazole, 5-phenyl- 3489.0 79.4 1826-13-7 C9H7NS
Component RT: 21.5075
Counts

x102 161.0
0.9
0.8
0.7
0.6 134.0
0.5
0.4
0.3
0.2
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Thiazole, 5-phenyl- (NIST20.L)
Counts

x102 161.0
0.9
0.8
0.7 134.0
0.6
0.5
0.4
0.3
0.2
0.1 67.0 89.0
39.0 45.0 51.0 76.0 102.0 117.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (21.4824-21.5327 min, 4 scans) LM.D
Counts

x102 84.1
0.9
0.8
91.0 161.0
0.7
0.6 171.1
0.5 118.0 136.0
0.4
0.3 147.1
0.2
252.9
0.1 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 21.5075 EIC Peaks
Counts

Counts

x103 Component x103 161.0

1.6 161.0 162.0

0.9
1.4 162.0 0.8 134.0
1.2 134.0 0.7
1 0.6
0.5
0.8
0.4
0.6 0.3
0.4 0.2
0.2 0.1
0 0
21.5 21.52 21.54 21.56 21.5 21.52 21.54 21.56
Acquisition Time (min) Acquisition Time (min)

Page 450 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7203 3-Hexene, 2,2-dimethyl-, (E)- 34972.2 80.1 690-93-7 C8H16
Component RT: 21.7203
Counts

x102 83.0
0.9
0.8 97.0
0.7
0.6
0.5
0.4
0.3
0.2 112.0
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
3-Hexene, 2,2-dimethyl-, (E)- (NIST20.L)
Counts

x102 55.0
0.9
0.8
0.7
0.6 83.0
0.5
0.4 97.0
0.3 41.0 69.0
112.0
0.2
29.0 39.0 43.0 57.0
0.1 53.0 67.0 77.0 81.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (21.6861-21.7473 min, 7 scans) LM.D
Counts

x102 83.1
0.9
0.8
0.7
0.6 97.1
0.5
0.4
0.3 111.1
0.2 138.1
91.0
0.1 165.0 253.0
151.0 189.1 207.1 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.7203 EIC Peaks
Counts

Counts

x104 Component x103 83.0

2.25 83.0 97.0
2 7
97.0 84.0
1.75 6
84.0 98.0
1.5 5
1.25 98.0 112.0
4
1 112.0
3
0.75
0.5 2
0.25 1
0
21.7 21.72 21.74 21.7 21.72 21.74 21.76
Acquisition Time (min) Acquisition Time (min)

Page 451 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7210 2-Acetonylcyclopentanone 47964.3 83.0 60415-94-3 C8H12O2
Component RT: 21.7210
Counts

x102 83.1
0.9
0.8 97.1
0.7
0.6
0.5
111.1
0.4
0.3
0.2 125.1 140.1
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
2-Acetonylcyclopentanone (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
83.0 97.0
0.3
0.2 55.0 69.0
27.0 140.0
0.1 32.0 79.0 91.0 111.0 125.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (21.6861-21.7473 min, 7 scans) LM.D
Counts

x102 83.1
0.9
0.8
0.7
0.6 97.1
0.5
0.4
0.3 111.1
0.2 138.1
91.0
0.1 165.0 253.0
151.0 189.1 207.1 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.7210 EIC Peaks
Counts

Counts

x104 Component x103 83.1

3 83.1 97.1
7
2.5 97.1 84.1
6
84.1 82.1
2 5
82.1 111.1
1.5 4
111.1
3
1
2
0.5
1
0
21.7 21.75 21.7 21.725 21.75
Acquisition Time (min) Acquisition Time (min)

Page 452 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7599 Benzoic acid, 4-hydroxy- 28262.1 83.4 99-96-7 C7H6O3
Component RT: 21.7599
Counts

x102 138.0
121.1
0.9
0.8
0.7
0.6
0.5
0.4 93.1
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Benzoic acid, 4-hydroxy- (NIST20.L)
Counts

x102 121.0
138.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 93.0
65.0
0.2 39.0
0.1
18.0 27.0 50.0 55.0 69.0 74.0 81.0 110.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (21.7167-21.8901 min, 18 scans) LM.D
Counts

x102 83.1
0.9
0.8 103.1
0.7
0.6 121.1 138.1
0.5
0.4
0.3
0.2 175.1
0.1 160.9 253.0
190.3 207.1 327.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.7599 EIC Peaks
Counts

Counts

x103 Component x103 138.0

8 138.0 121.1
7 121.1 3.5 93.1
6 93.1 3
5 2.5
4 2
3 1.5
2
1
1
0.5
0
21.75 21.8 21.85 21.75 21.8 21.85
Acquisition Time (min) Acquisition Time (min)

Page 453 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.9027 1H-1,3-Benzimidazole-5,6-diamine, 1,2- 21308.3 76.8 1000319-10-3 C9H12N4
dimethyl-
Component RT: 21.9027
Counts

x102 175.0
0.9
0.8
0.7
0.6
0.5
0.4 148.0
0.3 161.0
119.0
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
1H-1,3-Benzimidazole-5,6-diamine, 1,2-dimethyl- (NIST20.L)
Counts

x102 176.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 161.0
0.2
0.1 42.0 148.0
52.0 66.0 80.0 88.0 107.0 120.0 134.0
33.0 171.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.8604-21.9607 min, 9 scans) LM.D
Counts

x102 103.1
0.9
85.1
0.8
0.7
175.1
0.6
0.5
0.4
0.3 110.0 148.2
0.2 93.0 126.0 161.2
0.1 253.0 327.1
190.3 211.1 281.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.9027 EIC Peaks
Counts

Counts

x104 Component x103 175.0

175.0 176.0
1 176.0 3.5 148.0
3
0.8 148.0 161.0
2.5
0.6 161.0 119.0
2
119.0
0.4 1.5
1
0.2
0.5
0 0
21.9 21.95 21.88 21.9 21.92 21.94
Acquisition Time (min) Acquisition Time (min)

Page 454 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.9401 1-Iodoundecane 8911.5 80.7 4282-44-4 C11H23I
Component RT: 21.9401
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5
0.4 99.0
0.3
0.2 155.1
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
1-Iodoundecane (NIST20.L)
Counts

x102 57.0
0.9 43.0
0.8
0.7
0.6
0.5
0.4 71.0 85.0
0.3
0.2 29.0
99.0 155.0
0.1 113.0 127.0 141.0
15.0 169.0 183.0 197.0 211.0 225.0 282.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (21.9105-21.9772 min, 7 scans) LM.D
Counts

x102 103.1
85.1
0.9
0.8
0.7
175.1
0.6
0.5
0.4 98.1 121.0
0.3 130.9 148.1
0.2
0.1 193.1 252.9 281.1 327.1
211.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.9401 EIC Peaks
Counts

Counts

x103 Component x103 85.1

85.1 99.0
4.5
5 99.0 4 155.1
4 155.1 3.5
3
3 2.5
2
2 1.5
1 1
0.5
0 0
21.9 21.92 21.94 21.96 21.9 21.92 21.94 21.96
Acquisition Time (min) Acquisition Time (min)

Page 455 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.1005 Pentanoic acid, 5-hydroxy-, 2,4-di-t- 50479.9 79.8 166273-38-7 C19H30O3
butylphenyl esters
Component RT: 22.1005
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 100.0 206.0
0.1 163.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Pentanoic acid, 5-hydroxy-, 2,4-di-t-butylphenyl esters (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4 206.0
0.3
57.0
0.2
0.1 29.0 41.0 74.0 91.0 107.0 147.0 175.0 217.0 233.0 248.0 275.0 291.0 306.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (22.0635-22.1758 min, 12 scans) LM.D
Counts

x102 191.2
0.9
0.8
0.7
0.6 83.1
0.5
0.4
0.3
0.2
100.1 155.1 206.1
0.1 121.1 175.2 252.8 330.9 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.1005 EIC Peaks
Counts

Counts

x104 Component x104 191.0

191.0 192.0
2.5 1.6
192.0 206.0
1.4
2 206.0 1.2 100.0
1.5 100.0 1 163.0
163.0 0.8
1 0.6
0.5 0.4
0.2
0 0
22.1 22.2 22.1 22.15
Acquisition Time (min) Acquisition Time (min)

Page 456 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.1562 Cyclohexane, pentyl- 131503.1 74.0 4292-92-6 C11H22
Component RT: 22.1562
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5
0.4 155.1
0.3
0.2 108.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Cyclohexane, pentyl- (NIST20.L)
Counts

x102 83.0
0.9
0.8 55.0
0.7
0.6
0.5
0.4
0.3 41.0
0.2 67.0
29.0 154.0
0.1 97.0
32.0 60.0 91.0 111.0 125.0 133.0 141.0 148.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (22.0455-22.4206 min, 37 scans) LM.D
Counts

x102 191.2
0.9
0.8
0.7 83.1 111.1
0.6 177.1
0.5
0.4
0.3
0.2 155.1
0.1 133.0 206.1
253.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.1562 EIC Peaks
Counts

Counts

x104 Component x104 83.1

83.1 82.1
1.2 0.9
82.1 0.8 155.1
1 0.7
155.1 108.0
0.8 0.6
108.0 0.5 154.1
0.6 154.1 0.4
0.4 0.3
0.2
0.2
0.1
0 0
22.1 22.2 22.3 22.1 22.2 22.3
Acquisition Time (min) Acquisition Time (min)

Page 457 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.1715 Decanoic acid, 3-hexenyl ester, (Z)- 152114.4 71.4 85554-69-4 C16H30O2
Component RT: 22.1715
Counts

x102 83.0
0.9
0.8
0.7
0.6
0.5
0.4 155.0
0.3
86.0
0.2 108.0
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Decanoic acid, 3-hexenyl ester, (Z)- (NIST20.L)
Counts

x102 82.0
0.9
0.8 67.0
0.7
0.6
0.5
0.4
0.3 55.0
155.0
0.2 71.0
43.0
0.1 95.0
60.0 114.0 129.0 137.0 173.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (22.0456-22.4206 min, 37 scans) LM.D
Counts

x102 191.2
0.9
0.8
0.7 83.1 111.1
0.6 177.1
0.5
0.4
0.3
0.2 155.1
0.1 133.0 206.1
253.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.1715 EIC Peaks
Counts

Counts

x104 Component x104 83.0

83.0 82.0
1.4 0.9
1.2 82.0 0.8 86.0
155.0 0.7 155.0
1
0.6
0.8 86.0 0.5 108.0
0.6 108.0 0.4
0.4 0.3
0.2
0.2
0.1
0 0
22.1 22.2 22.3 22.4 22.1 22.2 22.3 22.4
Acquisition Time (min) Acquisition Time (min)

Page 458 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.2338 Tetrahydropyrrole-3-amino-2,5-dione 24447.2 61.0 1000130-67-1 C4H6N2O2
Component RT: 22.2338
Counts

x102 86.2
0.9
0.8
0.7
0.6
0.5 97.1
0.4 84.1
0.3
0.2
0.1
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
Tetrahydropyrrole-3-amino-2,5-dione (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 86.0
0.2 97.0
0.1 54.0 59.0 70.0 114.0
64.0 73.0 78.0 83.0 91.0 95.0 99.0
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (22.2166-22.2567 min, 4 scans) LM.D
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
97.1 110.1
0.2
131.0 155.1
0.1
180.0 208.1 253.0 346.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 22.2338 EIC Peaks
Counts

Counts

x103 Component x103 84.1

5 86.2 86.2
97.1 2.5 97.1
4
84.1
3 2

2 1.5

1 1

0 0.5
22.2 22.3 22.2 22.25 22.3 22.35
Acquisition Time (min) Acquisition Time (min)

Page 459 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.3270 2,2-Dimethylpropanoic acid, cyclobutyl 16426.7 82.2 1000282-84-8 C9H16O2
ester
Component RT: 22.3270
Counts

x102 85.1 103.0

0.9
0.8
0.7
0.6
0.5
0.4 99.0
0.3
0.2
0.1
0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
2,2-Dimethylpropanoic acid, cyclobutyl ester (NIST20.L)
Counts

x102 57.0
0.9
0.8
0.7
0.6
0.5
0.4 85.0
0.3
0.2 79.0 103.0
41.0 52.0 99.0
0.1 29.0 36.0 44.0
22.0 63.0 71.0 93.0 113.0 128.0
0
10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (22.2370-22.4002 min, 17 scans) LM.D
Counts

x102 111.1
0.9
177.1
0.8
0.7 83.0
0.6
0.5
0.4
0.3
0.2
0.1 138.0 155.2
191.2 252.8 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.3270 EIC Peaks
Counts

Counts

x103 Component x103 103.0

103.0 85.1
85.1 3.5 99.0
5
3
4 99.0
2.5
3 2
2 1.5

1 1
0.5
0
22.3 22.35 22.3 22.35
Acquisition Time (min) Acquisition Time (min)

Page 460 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.3512 1,2,4,5-Tetrazin-3-amine, 6-methyl- 81022.9 58.9 14418-27-0 C3H5N5
Component RT: 22.3512
Counts

x102 111.0
0.9
0.8
0.7
0.6
0.5 83.0
0.4
0.3
0.2
0.1 117.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
1,2,4,5-Tetrazin-3-amine, 6-methyl- (NIST20.L)
Counts

x102 42.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
40.0
0.2
0.1 111.0
55.0 83.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (22.3227-22.4614 min, 14 scans) LM.D
Counts

x102 111.1
177.1
0.9
0.8
0.7 83.0
0.6
0.5
0.4
0.3
0.2
0.1 137.0 155.1
191.1 208.2 253.0 330.9 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.3512 EIC Peaks
Counts

Counts

x104 Component x104 111.0

111.0 177.0
4 1.6
177.0 83.0
3.5 1.4
3 83.0 1.2 110.0
2.5 110.0 1 178.0
2 178.0 0.8
1.5 0.6
1 0.4
0.5 0.2
0 0
22.35 22.4 22.45 22.35 22.4
Acquisition Time (min) Acquisition Time (min)

Page 461 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5260 2,4-Diamino-5-[3,4,5- 45511.3 61.1 35967-20-5 C14H16N4O5
trimethoxybenzoxy]pyrimidine
Component RT: 22.5260
Counts

x102 80.0 195.0

0.9
0.8
0.7
0.6
0.5
0.4 148.0
0.3
0.2 125.0
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
2,4-Diamino-5-[3,4,5-trimethoxybenzoxy]pyrimidine (NIST20.L)
Counts

x102 195.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 43.0
66.0 81.0 109.0 137.0 152.0 167.0181.0 211.0 226.0 320.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (22.5022-22.6349 min, 13 scans) LM.D
Counts

x102 80.1
0.9
0.8
0.7 103.0
0.6 195.1
0.5
0.4 180.1
91.0
0.3
127.1 148.0 165.0
0.2 111.0
0.1 253.0 326.8
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.5260 EIC Peaks
Counts

Counts

x104 Component x104 80.0

2.5 80.0 1 195.0
195.0 81.0
2 0.8
81.0 148.0
1.5 148.0 0.6 125.0

1 125.0 0.4

0.5 0.2

0 0
22.5 22.55 22.6 22.55 22.6
Acquisition Time (min) Acquisition Time (min)

Page 462 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5260 1-[2-Oxo-2-(3,4,5- 122366.7 50.1 1000305-52-0 C16H17NO5
trimethoxyphenyl)ethyl]-2(1H)-
pyridinone
Component RT: 22.5260
Counts

x102 195.1
80.1
0.9
0.8
0.7
0.6
91.1
0.5
103.0
0.4 180.1
148.1
0.3
0.2 125.1 165.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
1-[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2(1H)-pyridinone (NIST20.L)
Counts

x102 195.0
0.9
0.8
0.7
0.6
0.5 53.0
0.4
0.3 80.0
0.2 66.0
39.0 109.0 303.0
0.1 92.0 137.0 152.0 167.0
181.0 208.0 274.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (22.5022-22.6349 min, 13 scans) LM.D
Counts

x102 80.1
0.9
0.8
0.7 103.0
0.6 195.1
0.5
0.4 180.1
91.0
0.3
127.1 148.0 165.0
0.2 111.0
0.1 253.0 326.8
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.5260 EIC Peaks
Counts

Counts

x104 Component x104 80.1

4.5 195.1 1 195.1
4 80.1 81.1
3.5 0.8
91.1 103.0
3
2.5 81.1 0.6 91.1
2 103.0 0.4
1.5
1 0.2
0.5
0 0
22.5 22.6 22.55 22.6 22.65
Acquisition Time (min) Acquisition Time (min)

Page 463 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5648 Bicyclo[3.1.0]hexan-2-one, 1,5-bis(1,1- 21761.7 74.2 19377-95-8 C16H28O
dimethylethyl)-3,3-dimethyl-
Component RT: 22.5648
Counts

x102 180.0
0.9
0.8
0.7
0.6
0.5
0.4 165.0
0.3 137.0
0.2 122.0
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
Bicyclo[3.1.0]hexan-2-one, 1,5-bis(1,1-dimethylethyl)-3,3-dimethyl- (NIST20.L)
Counts

x102 57.0
0.9
0.8 180.0
0.7
0.6
0.5 165.0
0.4
41.0
0.3
137.0
0.2
0.1 69.0 83.0 109.0 123.0
236.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (22.5328-22.6655 min, 14 scans) LM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6 195.1
0.5 91.0 103.0 180.1
0.4
0.3 127.1
98.0 111.0 148.1 165.0
0.2
0.1 253.0
207.0 327.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.5648 EIC Peaks
Counts

Counts

x104 Component x103 180.0

180.0 165.0
5
1 165.0 137.0
4
0.8 137.0 146.0

0.6 146.0 3 122.0

122.0
0.4 2

0.2 1

0 0
22.55 22.6 22.65 22.55 22.6 22.65
Acquisition Time (min) Acquisition Time (min)

Page 464 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.6792 Fumaric acid, cis-hex-3-enyl propyl 40675.3 55.2 1000348-85-9 C13H20O4
ester
Component RT: 22.6792
Counts

x102 82.0
0.9
0.8
0.7
0.6
0.5 99.0
0.4
0.3
141.0 154.0 185.0
0.2
170.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Fumaric acid, cis-hex-3-enyl propyl ester (NIST20.L)
Counts

x102 82.0
0.9
0.8
0.7
67.0
0.6
0.5
0.4
141.0
0.3 99.0
0.2 41.0 55.0
0.1 27.0 117.0 181.0
59.0 93.0 109.0 135.0 159.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (22.6308-22.7573 min, 13 scans) LM.D
Counts

x102 145.0
0.9
0.8
0.7
0.6
0.5 82.1
0.4
0.3 99.0
0.2 115.0 157.1
0.1 185.2 252.9
207.9 327.2 405.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.6792 EIC Peaks
Counts

Counts

x104 Component x103 82.0

1 82.0 6 99.0
99.0 141.0
0.8 5
141.0 185.0
4
0.6 185.0 154.0
3
0.4 154.0
2
0.2 1
0 0
22.65 22.7 22.75 22.8 22.65 22.7 22.75 22.8
Acquisition Time (min) Acquisition Time (min)

Page 465 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7110 Trimethylindium 31932.8 68.0 3385-78-2 C3H9In
Component RT: 22.7110
Counts

x102 145.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 115.0
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
Trimethylindium (NIST20.L)
Counts

x102 145.0
0.9
0.8
0.7
0.6 115.0
0.5
0.4
0.3
0.2 130.0
0.1
15.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (22.6671-22.8899 min, 22 scans) LM.D
Counts

x102 112.1
0.9
0.8 100.0
0.7 84.1
0.6 145.0
0.5
0.4
0.3
0.2
0.1 132.9 156.0
185.2 253.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.7110 EIC Peaks
Counts

Counts

x104 Component x103 145.0

145.0 115.0
0.9 6
0.8 115.0 116.0
0.7 5
116.0
0.6 4
0.5
0.4 3
0.3
2
0.2
0.1 1
0
22.7 22.75 22.8 22.85 22.7 22.75 22.8 22.85
Acquisition Time (min) Acquisition Time (min)

Page 466 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7167 Pyrrole, 2-methyl-5-phenyl- 8261.0 77.2 3042-21-5 C11H11N
Component RT: 22.7167
Counts

x102 156.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 116.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
Pyrrole, 2-methyl-5-phenyl- (NIST20.L)
Counts

x102 156.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 77.0 104.0 115.0 128.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (22.6961-22.7503 min, 6 scans) LM.D
Counts

x102 145.0
0.9
0.8
0.7
0.6
0.5
0.4
82.0
0.3
0.2 99.1 115.0 157.1
0.1 133.0 185.1
253.0 405.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.7167 EIC Peaks
Counts

Counts

x103 Component x103 157.1

156.0 2.5 156.0
5
157.1 116.0
2
4 116.0
3 1.5

2 1

1 0.5

0 0
22.7 22.72 22.74 22.72 22.74
Acquisition Time (min) Acquisition Time (min)

Page 467 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9426 1H-1,2,4-Triazol-1-acetic acid, 3-amino- 178764.4 85.8 1000270-80-4 C5H8N4O2
, methyl ester
Component RT: 22.9426
Counts

x102 97.0
0.9
0.8
0.7 156.0
0.6
0.5
0.4
0.3
0.2
0.1 101.0
114.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
1H-1,2,4-Triazol-1-acetic acid, 3-amino-, methyl ester (NIST20.L)
Counts

x102 156.0
0.9
0.8 97.0
0.7
0.6
0.5 70.0
0.4
0.3 42.0
0.2
0.1 54.0 59.0 73.0 86.0 94.0 112.0 125.0 153.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (22.8287-23.1246 min, 30 scans) LM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.0 100.0
0.3
0.2
0.1 156.0
128.0 175.1 222.2 253.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.9426 EIC Peaks
Counts

Counts

x104 Component x104 97.0

97.0 156.0
2
1.75 156.0 1 101.0
1.5 101.0 0.8 114.0
1.25 114.0
1 0.6
0.75 0.4
0.5
0.2
0.25
0 0
22.9 23 23.1 22.9 23 23.1
Acquisition Time (min) Acquisition Time (min)

Page 468 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9516 Butanediamide, 2-methylene- 619372.4 74.4 3786-29-6 C5H8N2O2
Component RT: 22.9516
Counts

x102 84.1
0.9
0.8 86.2
0.7
0.6 111.1
0.5
89.0
0.4
0.3
0.2
0.1 119.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
Butanediamide, 2-methylene- (NIST20.L)
Counts

x102 39.0
0.9
85.0
0.8
44.0
0.7
0.6
0.5 69.0
0.4 54.0
83.0 111.0
0.3
0.2 100.0
0.1
128.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (22.8089-23.1042 min, 29 scans) LM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.0 100.0
0.3
0.2
0.1 156.0
128.0 175.1 222.2 253.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.9516 EIC Peaks
Counts

Counts

x104 Component x104 84.1

7 84.1 111.1
2
6 86.2 86.2
1.75
5 85.1 1.5 83.1
4 111.1 1.25 85.1
3 83.1 1
0.75
2
0.5
1 0.25
0
22.9 23 23.1 22.9 23 23.1
Acquisition Time (min) Acquisition Time (min)

Page 469 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9540 .epsilon.-N-Formyl-L-lysine 2210929.3 76.7 1190-48-3 C7H14N2O3
Component RT: 22.9540
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4 84.0 100.0
118.0
0.3
0.2
0.1 156.0
127.0 138.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
.epsilon.-N-Formyl-L-lysine (NIST20.L)
Counts

x102 112.0
0.9
0.8
0.7 30.0
0.6 84.0
0.5 56.0
0.4
0.3 43.0
0.2 72.0 100.0
0.1 15.0 128.0
93.0 138.0 156.0 171.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (22.7981-23.2164 min, 42 scans) LM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.0
100.0
0.3
0.2
0.1 137.1 156.0
182.1 222.2 252.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.9540 EIC Peaks
Counts

Counts

x105 Component x104 112.0

112.0 84.0
2.25 5
2 84.0 100.0
4
1.75 100.0 118.0
1.5 3
118.0 111.0
1.25
1 111.0
2
0.75
0.5 1
0.25
0
22.9 23 23.1 22.9 23 23.1
Acquisition Time (min) Acquisition Time (min)

Page 470 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9576 1,2,4,5-Tetrazine-3,6-diamine 730454.8 88.6 19617-90-4 C2H4N6
Component RT: 22.9576
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 99.0
87.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
1,2,4,5-Tetrazine-3,6-diamine (NIST20.L)
Counts

x102 43.0
112.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
34.0 54.0 59.0 63.0 67.0 73.0 79.0 84.0 94.0 99.0 105.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (22.7981-23.2164 min, 42 scans) LM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.0
100.0
0.3
0.2
0.1 137.1 156.0
182.1 222.2 252.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.9576 EIC Peaks
Counts

Counts

x104 Component x104 112.0

112.0 87.0
5
7 99.0 113.0
6 4
87.0 99.0
5
132.0 3 132.0
4
113.0
3 2
2
1
1
0 0
22.9 23 23.1 22.9 23 23.1
Acquisition Time (min) Acquisition Time (min)

Page 471 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9711 1H-Pyrazole, 4,5-dihydro-5,5-dimethyl- 46405.2 69.7 106251-09-6 C8H14N2
4-isopropylidene-
Component RT: 22.9711
Counts

x102 82.0
0.9
0.8
0.7
0.6 96.0
0.5
0.4
0.3 138.0
0.2
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
1H-Pyrazole, 4,5-dihydro-5,5-dimethyl-4-isopropylidene- (NIST20.L)
Counts

x102 82.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 39.0 54.0 138.0
0.1 67.0 77.0 95.0
51.0 91.0 110.0 123.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (22.8294-23.0429 min, 21 scans) LM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.0 100.0
0.3
0.2
0.1 156.0
128.0 175.1 193.1 222.2 253.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.9711 EIC Peaks
Counts

Counts

x103 Component x103 82.0

6 82.0 96.0
5
5 96.0 138.0
138.0 4
4
3 3

2 2
1 1
0
22.9 22.95 23 22.9 22.95 23
Acquisition Time (min) Acquisition Time (min)

Page 472 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0827 9-Acetoxy-3-isobutyl-5- 5186.6 72.0 1000427-20-9 C16H26O2
methylbicyclo(4.3.0)non-2-ene
Component RT: 23.0827
Counts

x102 133.1
0.9
0.8
0.7 190.1
0.6
0.5 175.1
0.4
0.3
0.2
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
9-Acetoxy-3-isobutyl-5-methylbicyclo(4.3.0)non-2-ene (NIST20.L)
Counts

x102 133.0 190.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 57.0
105.0 147.0 175.0
0.1 91.0
67.0 121.0 163.0 208.0 224.0 250.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (23.0633-23.1144 min, 6 scans) LM.D
Counts

x102 83.0
0.9
0.8 112.1
0.7
0.6
0.5
0.4 97.0
0.3
133.0 156.1
0.2 190.1
0.1 207.0 252.9 327.0 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.0827 EIC Peaks
Counts

Counts

x103 Component x103 133.1

2.5 133.1 190.1
190.1 1.2 175.1
2
175.1 1
1.5 0.8
0.6
1
0.4
0.5
0.2
0 0
23.1 23.1
Acquisition Time (min) Acquisition Time (min)

Page 473 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1922 Homovanillic acid 49321.3 85.5 306-08-1 C9H10O4
Component RT: 23.1922
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5 182.0
0.4
0.3
0.2 94.0 122.0
0.1 91.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Homovanillic acid (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5
0.4 182.0
0.3
0.2
122.0
0.1 77.0 85.0 94.0
45.0 51.0 66.0 107.0 149.0 157.0 167.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (23.1662-23.2470 min, 8 scans) LM.D
Counts

x102 137.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 84.1 182.1
112.1
0.2 95.1
122.1
0.1 156.0 222.2 252.9 281.0 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.1922 EIC Peaks
Counts

Counts

x104 Component x104 137.0

137.0 182.0
2.5 1
182.0 138.0
2 0.8
138.0 94.0
1.5 94.0 0.6 122.0
122.0
1 0.4
0.5 0.2

0 0
23.1 23.15 23.2 23.25 23.2
Acquisition Time (min) Acquisition Time (min)

Page 474 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4383 4,4-Ethylenedioxy-1-pentylamine 30763.8 61.2 66442-97-5 C7H15NO2
Component RT: 23.4383
Counts

x102 87.2
0.9
0.8
0.7
0.6
0.5
0.4 85.1
0.3
0.2
0.1 91.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
4,4-Ethylenedioxy-1-pentylamine (NIST20.L)
Counts

x102 87.0
0.9
0.8 43.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1 57.0 69.0
49.0 94.0 99.0 113.0 129.0 145.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
+ Scan (23.3286-23.5735 min, 25 scans) LM.D
Counts

x102 87.1
0.9
0.8
0.7
0.6
0.5
0.4
99.1
0.3 112.0
123.1 173.1
0.2 150.1
0.1 195.1
253.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.4383 EIC Peaks
Counts

Counts

x103 Component x103 85.1

8 87.2 87.2
6
7 85.1 91.1
6 91.1 5
5 4
4
3 3
2 2
1
1
0
23.4 23.5 23.4 23.45 23.5 23.55
Acquisition Time (min) Acquisition Time (min)

Page 475 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4383 (S)-Methyl 2,3-dihydroxypropanoate, 28714.2 60.0 354578-58-8 C5H10O4
methyl ether
Component RT: 23.4383
Counts

x102 87.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 91.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140
Mass-to-Charge (m/z)
(S)-Methyl 2,3-dihydroxypropanoate, methyl ether (NIST20.L)
Counts

x102 45.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 75.0
0.1 29.0 59.0
15.0 71.0 85.0 91.0 104.0 116.0 134.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140
Mass-to-Charge (m/z)
+ Scan (23.3592-23.5428 min, 19 scans) LM.D
Counts

x102 87.1
0.9
0.8
0.7
0.6
0.5
0.4 99.1
0.3 91.1
0.2 111.1 123.1 173.1
133.0 150.1
0.1 182.0 195.1
207.0 253.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 23.4383 EIC Peaks
Counts

Counts

x103 Component x103 85.0

87.0 87.0
7 6
85.0 91.0
6 91.0 5
5
4
4
3 3
2 2
1
1
0
23.4 23.45 23.5 23.4 23.45 23.5
Acquisition Time (min) Acquisition Time (min)

Page 476 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.5419 1-Iodoundecane 16846.6 84.5 4282-44-4 C11H23I
Component RT: 23.5419
Counts

x102 85.0
0.9
0.8
0.7 99.0
0.6
0.5
0.4
113.0
0.3
0.2 155.0
141.0
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
1-Iodoundecane (NIST20.L)
Counts

x102 57.0
0.9 43.0
0.8
0.7
0.6
0.5
0.4 71.0 85.0
0.3
0.2 29.0
99.0 155.0
0.1 113.0 127.0 141.0
15.0 169.0 183.0 197.0 211.0 225.0 282.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (23.5161-23.5735 min, 6 scans) LM.D
Counts

x102 85.1
0.9
0.8
0.7
0.6
0.5 99.1
0.4 173.1
0.3 112.1
127.1 155.2
0.2 91.1
0.1 141.0 165.2 195.1
252.7 281.2 327.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.5419 EIC Peaks
Counts

Counts

x104 Component x103 85.0

85.0 99.0
6
1 99.0 113.0
5
0.8 113.0 155.0
4
155.0 141.0
0.6
141.0 3
0.4
2
0.2 1
0
23.5 23.55 23.5 23.55
Acquisition Time (min) Acquisition Time (min)

Page 477 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.6222 2-Hydroxymethyl-2-methyl-pyrrolidine- 13586.0 56.4 1010189-82-1 C7H13NO2
1-carboxaldehyde
Component RT: 23.6222
Counts

x102 118.0
84.1
0.9 100.0
0.8
112.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
2-Hydroxymethyl-2-methyl-pyrrolidine-1-carboxaldehyde (NIST20.L)
Counts

x102 112.0
0.9
0.8 84.0
0.7
0.6
0.5
0.4 42.0
0.3
0.2
0.1 28.0 39.0 44.0 55.0 82.0
51.0 67.0 73.0 100.0 125.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (23.5958-23.6653 min, 7 scans) LM.D
Counts

x102 112.0
84.0
0.9
0.8
0.7 97.0 118.0
0.6
0.5
0.4 105.0
0.3 126.0 195.1
0.2 139.0 206.9
153.0 163.0 177.0 190.9
0.1 183.9 210.2
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 23.6222 EIC Peaks
Counts

Counts

x103 Component x103 84.1

118.0 3 118.0
5 84.1 112.1
2.5
4 100.0 100.0
2
3 112.1

2 1.5

1 1
0 0.5
23.6 23.65 23.6 23.65
Acquisition Time (min) Acquisition Time (min)

Page 478 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7768 Conifegrol 104800.1 75.5 129350-09-0 C20H28O3
Component RT: 23.7768
Counts

x102 137.0
0.9
0.8
0.7 180.1
0.6
0.5 124.1
0.4 91.1
0.3
0.2 103.0 147.0
0.1 164.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Conifegrol (NIST20.L)
Counts

x102 180.0
0.9
0.8
0.7 137.0
0.6 69.0
0.5
0.4
0.3 41.0
0.2 91.0 152.0
0.1 55.0 107.0
15.0 27.0 193.0 215.0 231.0 247.0 316.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (23.7469-23.8387 min, 10 scans) LM.D
Counts

x102 137.1
0.9
0.8
0.7
180.1
0.6
0.5 124.0
0.4 91.1
0.3 85.1
103.1 131.1
0.2
147.0 164.0
0.1 99.1
197.1 228.2 281.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.7768 EIC Peaks
Counts

Counts

x104 Component x104 137.0

137.0 180.1
6 1.6
180.1 124.1
5 1.4
124.1 91.1
4 1.2
91.1 1 119.0
3 0.8
119.0
2 0.6
0.4
1 0.2
0 0
23.75 23.8 23.75 23.8
Acquisition Time (min) Acquisition Time (min)

Page 479 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.0309 Loliolide 43495.7 66.5 5989-02-6 C11H16O3
Component RT: 24.0309
Counts

x102 111.1
0.9
0.8
0.7 178.1
0.6
0.5 140.1
0.4 135.1 163.1
85.1 95.1
0.3 153.1
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Loliolide (NIST20.L)
Counts

x102 111.0
0.9
0.8
0.7
0.6 43.0
178.0
0.5
0.4 140.0
67.0
0.3 95.0 163.0
57.0 81.0
0.2 53.0 91.0 125.0 153.0
0.1 196.0
29.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (24.0019-24.0836 min, 9 scans) LM.D
Counts

x102 111.0
0.9
0.8 178.1
0.7
0.6 83.0
0.5
0.4 140.1
0.3 91.0
123.0 163.0
0.2 150.1
0.1 196.0 209.0
241.1 256.1 281.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.0309 EIC Peaks
Counts

Counts

x104 Component x103 111.1

111.1 178.1
2.5 6
178.1 140.1
2 5
140.1 135.1
4
1.5 163.1 163.1
135.1 3
1
2
0.5 1
0 0
24.02 24.04 24.06 24.02 24.04 24.06
Acquisition Time (min) Acquisition Time (min)

Page 480 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.6518 3,5-Dimethoxy-4-hydroxyphenylacetic 11538.6 72.3 4385-56-2 C10H12O5
acid
Component RT: 24.6518
Counts

x102 168.1
0.9
212.1
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
80.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
3,5-Dimethoxy-4-hydroxyphenylacetic acid (NIST20.L)
Counts

x102 167.0
0.9
0.8
0.7
0.6 212.0
0.5
0.4
0.3
0.2
0.1 53.0 123.0
15.0 28.0 39.0 66.0 78.0 95.0 106.0 137.0 151.0 179.0 197.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (24.6345-24.6957 min, 7 scans) LM.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.0
0.2 85.1
0.1 91.1 117.0
146.0 167.1 190.9 212.1222.2 239.2 253.1 267.0 280.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.6518 EIC Peaks
Counts

Counts

x103 Component x103 167.1

6 168.1 168.1
2.25
167.1 2 212.1
5
212.1 1.75 80.1
4 1.5
80.1
3 1.25
1
2 0.75
1 0.5
0.25
0 0
24.65 24.7 24.65 24.7
Acquisition Time (min) Acquisition Time (min)

Page 481 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.7453 2-Butanone, 4-methoxy- 31572.4 61.0 6975-85-5 C5H10O2
Component RT: 24.7453
Counts

x102 87.0 102.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
2-Butanone, 4-methoxy- (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6 87.0
0.5
0.4 102.0
55.0 70.0
0.3 31.0 75.0
15.0
0.2 27.0
0.1 33.0 59.0
18.0 39.0 53.0 85.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
Mass-to-Charge (m/z)
+ Scan (24.7263-24.7671 min, 5 scans) LM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
133.1
0.2 91.1
0.1 117.0
97.0 159.1 173.0 227.2 239.2 253.2
193.0 207.0 270.2 280.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.7453 EIC Peaks
Counts

Counts

x104 Component x103 87.0

102.0 102.0
1.2
87.0 5 143.0
1
143.0 4 227.0
0.8
270.0 270.0
0.6 3
227.0
0.4 2

0.2 1
0 0
24.4 24.5 24.6 24.7 24.65 24.7 24.75 24.8
Acquisition Time (min) Acquisition Time (min)

Page 482 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.7453 Pentadecanoic acid, 14-methyl-, methyl 21450.7 55.3 5129-60-2 C17H34O2
ester
Component RT: 24.7453
Counts

x102 87.2
0.9
0.8
0.7
0.6
0.5
0.4
0.3 143.1
227.2 270.2
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Pentadecanoic acid, 14-methyl-, methyl ester (NIST20.L)
Counts

x102 74.0
0.9
0.8 87.0
0.7
0.6
0.5 270.0
0.4 43.0 55.0
0.3 143.0
69.0 227.0
0.2
29.0 97.0 129.0 185.0 199.0
0.1 111.0 157.0 171.0 213.0 239.0
255.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.7263-24.7671 min, 5 scans) LM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
133.1
0.2 91.1
0.1 117.0
97.0 159.1 173.0 227.2 239.2 253.2
193.0 207.0 270.2 280.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.7453 EIC Peaks
Counts

Counts

x104 Component x103 87.2

87.2 143.1
0.8
0.7 143.1 5 227.2
0.6 270.2 4 270.2
0.5 227.2
0.4 3
0.3 2
0.2
0.1 1
0 0
24.65 24.7 24.75 24.8 24.65 24.7 24.75 24.8
Acquisition Time (min) Acquisition Time (min)

Page 483 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.7679 Phosphoric acid, dibutyl 1,1-dimethyl- 10655.1 65.8 1000298-93-9 C13H25F4O4P
2,2,3,3-tetrafluoropropyl ester
Component RT: 24.7679
Counts

x102 99.0
0.9
0.8
0.7
0.6
0.5
0.4 155.0
0.3
0.2
0.1 80.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Phosphoric acid, dibutyl 1,1-dimethyl-2,2,3,3-tetrafluoropropyl ester (NIST20.L)
Counts

x102 99.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 41.0 155.0
57.0
0.1 65.0 91.0 125.0
31.0 167.0 209.0225.0241.0 281.0297.0 337.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
+ Scan (24.7365-24.8691 min, 14 scans) LM.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5 133.1
0.4
0.3 85.0
0.2
91.1 115.0
0.1
147.1 173.0 189.2 205.1 227.2 270.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.7679 EIC Peaks
Counts

Counts

x103 Component x103 99.0

99.0 155.0
3.5 3
155.0 80.0
3 2.5
80.0
2.5
2
2
1.5
1.5
1 1

0.5 0.5
0 0
24.75 24.8 24.85 24.75 24.8 24.85
Acquisition Time (min) Acquisition Time (min)

Page 484 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.8269 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca- 51103.4 53.9 82304-66-3 C17H24O3
6,9-diene-2,8-dione
Component RT: 24.8269
Counts

x102 205.0
0.9 189.0
0.8
0.7 217.0
0.6
175.0
0.5
232.0
0.4 261.0
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione (NIST20.L)
Counts

x102 57.0
0.9
0.8
0.7
41.0
0.6
0.5
0.4
205.0
0.3
0.2 91.0 175.0 220.0
67.0 77.0 189.0
0.1 109.0 135.0 161.0
33.0 243.0 261.0 276.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.8079-24.8487 min, 5 scans) LM.D
Counts

x102 103.0
0.9
0.8
0.7
0.6 133.1
0.5
0.4
85.0
0.3
0.2
0.1 91.1 117.0
147.0 159.0 175.1 189.2 205.1 217.2 232.2 261.3 280.9 292.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310 320
Mass-to-Charge (m/z)
Component RT: 24.8269 EIC Peaks
Counts

Counts

x104 Component x103 205.0

205.0 189.0
1.4 2.5
189.0 175.0
1.2
217.0 2 217.0
1
191.0 191.0
0.8 1.5
0.6 175.0
1
0.4
0.2 0.5
0 0
24.6 24.8 25 25.2 24.6 24.8 25
Acquisition Time (min) Acquisition Time (min)

Page 485 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.8826 1,2-Benzenediol, O-(4-methylbenzoyl)- 114077.4 61.8 1000329-76-1 C22H15F3O4
O'-(2-(trifluoromethyl)benzoyl)-
Component RT: 24.8826
Counts

x102 119.0
0.9
0.8
0.7
0.6
0.5
0.4 173.0
0.3
0.2
0.1 160.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
1,2-Benzenediol, O-(4-methylbenzoyl)-O'-(2-(trifluoromethyl)benzoyl)- (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 173.0
0.1 91.0
65.0 80.0 145.0
39.0 400.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
+ Scan (24.4508-25.1854 min, 73 scans) LM.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
133.1
0.4
0.3
0.2 85.1
0.1 97.1 115.0 149.0 256.3
171.1 185.2 199.2 213.2 227.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.8826 EIC Peaks
Counts

Counts

x103 Component x103 119.0

119.0 4.5 173.0
173.0 4 160.0
4 3.5
160.0
3
3
2.5
2 2
1.5
1 1
0.5
0 0
24.6 24.8 25 24.6 24.8 25
Acquisition Time (min) Acquisition Time (min)

Page 486 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9102 2-Ethyl-1- 623712.2 59.1 1000216-89-5 C13H28OSi
methyl(tetramethylene)silyloxyhexane
Component RT: 24.9102
Counts

x102 85.1
0.9 129.0
0.8
0.7
0.6 213.2
0.5 97.1
115.0
0.4
157.1 171.1 185.2
0.3
0.2 143.1 199.2 227.2
0.1 121.1
236.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
2-Ethyl-1-methyl(tetramethylene)silyloxyhexane (NIST20.L)
Counts

x102 129.0
99.0
0.9
0.8
0.7
0.6
0.5
0.4 45.0
61.0 213.0
0.3 55.0 71.0
0.2 89.0
115.0 171.0 200.0
0.1 143.0 228.0
157.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (24.8793-24.9813 min, 11 scans) LM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5 133.1
0.4
0.3
85.1
0.2
97.1 115.1 256.3
0.1 213.2
143.1 157.1 171.1 185.2 199.2 227.2 277.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.9102 EIC Peaks
Counts

Counts

x105 Component x104 129.0

3.5 85.1 85.1

3
3 129.0 256.3
2.5
2.5 256.3 213.2
2
2 87.2 87.2
1.5
1.5 213.2
1 1

0.5 0.5
0 0
24.6 24.8 25 24.9 24.95 25
Acquisition Time (min) Acquisition Time (min)

Page 487 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9670 m-Methoxybenzontrile 3176035.3 71.6 1527-89-5 C8H7NO
Component RT: 24.9670
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.0
0.2
0.1 117.0
92.0 146.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
m-Methoxybenzontrile (NIST20.L)
Counts

x102 133.0
0.9 103.0
0.8
0.7
0.6
0.5
0.4 90.0
0.3
0.2 39.0 63.0 76.0
0.1 15.0 50.0 118.0
29.0 99.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (24.2672-25.3384 min, 106 scans) LM.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4 133.1
0.3
0.2 85.1
0.1 117.0 149.0 171.1 256.3
213.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 24.9670 EIC Peaks
Counts

Counts

x105 Component x104 103.0

103.0 133.0
7
1 133.0 117.0
6
104.0 5 104.0
0.8
117.0 4 102.0
0.6
102.0 3
0.4
2
0.2 1
0
24.5 24.75 25 24.4 24.6 24.8 25 25.2
Acquisition Time (min) Acquisition Time (min)

Page 488 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9964 Phthalimide 187472.3 76.4 85-41-6 C8H5NO2
Component RT: 24.9964
Counts

x102 147.0
0.9
0.8 104.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1 151.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
Phthalimide (NIST20.L)
Counts

x102 147.0
0.9
0.8
0.7
0.6 76.0 104.0
0.5
0.4
0.3
50.0
0.2
0.1 38.0 45.0
18.0 28.0 59.0 66.0 90.0 99.0 119.0 130.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (24.3794-25.0936 min, 71 scans) LM.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4 133.1
0.3
0.2 85.1
0.1 97.1 115.0 149.0 256.3
171.1 185.2 199.2 213.2 227.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.9964 EIC Peaks
Counts

Counts

x104 Component x103 104.0

147.0 147.0
0.8 6
104.0 151.0
0.7
151.0 5
0.6
0.5 4
0.4 3
0.3
0.2 2
0.1 1
0
24.6 24.8 25 24.6 24.8 25
Acquisition Time (min) Acquisition Time (min)

Page 489 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.0066 Dibutyl phthalate 56064.0 92.3 84-74-2 C16H22O4
Component RT: 25.0066
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 205.1 223.2
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Dibutyl phthalate (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 205.0 223.0
56.0 160.0 278.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
+ Scan (24.9818-25.0598 min, 7 scans) LM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6 85.1
133.1
0.5
0.4 149.0
0.3
0.2 91.1 117.0
0.1 161.1 185.1 205.1 223.1 256.2 281.0 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 25.0066 EIC Peaks
Counts

Counts

x104 Component x104 149.0

149.0 150.1
3.5
150.1 2.5 223.2
3
223.2 2 205.1
2.5
2 205.1 151.0
1.5
1.5 151.0
1
1
0.5 0.5

0 0
25 25 25.02 25.04
Acquisition Time (min) Acquisition Time (min)

Page 490 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.1667 1-Hexene, 1-iodo-, (E)- 23773.7 64.8 16644-98-7 C6H11I
Component RT: 25.1667
Counts

x102 210.0
0.9 167.0
0.8
0.7
0.6
0.5
0.4 154.0
0.3 91.0 182.0
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
1-Hexene, 1-iodo-, (E)- (NIST20.L)
Counts

x102 41.0
0.9
0.8
0.7 210.0
0.6 55.0
27.0 154.0
0.5
0.4
167.0
0.3
0.2 127.0
0.1 15.0 67.0 83.0
141.0 181.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (25.1446-25.2670 min, 13 scans) LM.D
Counts

x102 121.0
91.1 103.1
0.9 210.1
0.8 167.1
0.7 133.0
83.1
0.6 97.0
0.5
0.4 149.1
0.3 177.0
0.2 197.0 281.1
0.1 239.1 256.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 25.1667 EIC Peaks
Counts

Counts

x104 Component x103 210.0

210.0 5 167.0
1.4
167.0 91.0
1.2 4
154.0 154.0
1
182.0 3 182.0
0.8
0.6 91.0 2
0.4
1
0.2
0 0
25.15 25.2 25.25 25.15 25.2 25.25
Acquisition Time (min) Acquisition Time (min)

Page 491 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.6950 7-Octen-2-ol, 2,6-dimethyl- 67967.5 80.0 18479-58-8 C10H20O
Component RT: 25.6950
Counts

x102 123.1
0.9
0.8
0.7 81.1
0.6 95.1
0.5
0.4
0.3 111.1
0.2
137.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
7-Octen-2-ol, 2,6-dimethyl- (NIST20.L)
Counts

x102 59.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 43.0 55.0
0.1 67.0 83.0 95.0 123.0
15.0 29.0 109.0 138.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (25.6752-25.7465 min, 7 scans) LM.D
Counts

x102 81.1
0.9
0.8
0.7
123.1
0.6 95.1
0.5
0.4
0.3 111.1
0.2
137.1 207.0 281.0
0.1 181.0 224.1 255.1 298.2 329.0 354.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.6950 EIC Peaks
Counts

Counts

x104 Component x104 123.1

123.1 81.1
5 1
81.1 95.1
4 95.1 0.8 83.1
3 83.1 0.6 97.1
97.1
2 0.4
1
0.2
0
25.68 25.7 25.72 25.68 25.7 25.72
Acquisition Time (min) Acquisition Time (min)

Page 492 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7908 1-Nonadecene 137789.8 62.2 18435-45-5 C19H38
Component RT: 25.7908
Counts

x102 83.0
0.9
0.8 97.0
0.7
0.6
0.5
111.0
0.4
125.0
0.3
0.2 137.0 180.0
0.1 153.0
221.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
1-Nonadecene (NIST20.L)
Counts

x102 97.0
43.0 55.0 83.0
0.9
0.8 69.0
0.7
0.6 111.0
0.5
0.4
0.3 125.0
0.2 29.0
0.1 139.0
15.0 154.0 168.0 182.0 196.0 210.0 224.0 238.0 266.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.7567-25.8485 min, 10 scans) LM.D
Counts

x102 93.1
80.1
0.9
0.8
0.7
0.6
108.1
0.5
0.4
0.3 121.1
0.2 136.1
0.1 207.0 222.2 264.3
169.2 192.0 235.2 256.2 278.2 355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.7908 EIC Peaks
Counts

Counts

x104 Component x104 83.0

83.0 97.0
4.5 1
4 97.0 84.0
3.5 84.0 0.8 111.0
3
111.0 0.6 110.0
2.5
2 110.0
1.5 0.4
1
0.5 0.2
0
25.75 25.8 25.85 25.9 25.75 25.8 25.85 25.9
Acquisition Time (min) Acquisition Time (min)

Page 493 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7948 2-Fluorobenzylamine, N,N-dinonyl 21889.5 60.4 1000310-31-7 C25H44FN
Component RT: 25.7948
Counts

x102 264.3
0.9
0.8
0.7
0.6 114.0
0.5
0.4
0.3
151.0 246.2
0.2 100.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420
Mass-to-Charge (m/z)
2-Fluorobenzylamine, N,N-dinonyl (NIST20.L)
Counts

x102 264.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 109.0
0.1 152.0
43.0 57.0 71.0 178.0 250.0 377.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420
Mass-to-Charge (m/z)
+ Scan (25.7669-25.8485 min, 9 scans) LM.D
Counts

x102 93.1
0.9 80.1
0.8
0.7
0.6
108.1
0.5
0.4
0.3 121.1
0.2 136.1
0.1 207.0 222.2 264.3
169.2 192.0 235.2 256.1 278.2 355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.7948 EIC Peaks
Counts

Counts

x104 Component x103 264.3

0.9 264.3 114.0

2.5
0.8 114.0 151.0
0.7 265.1 2 265.1
0.6
0.5 246.2 1.5 246.2
0.4 151.0
0.3 1
0.2 0.5
0.1
0 0
25.8 25.85 25.8 25.85
Acquisition Time (min) Acquisition Time (min)

Page 494 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8088 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- 387038.4 87.5 463-40-1 C18H30O2
Component RT: 25.8088
Counts

x102 93.1
0.9 80.1
0.8 108.0
0.7
0.6
0.5
0.4
0.3 121.1
135.1
0.2 149.0 222.2
0.1 278.2
169.1 210.1 235.0 249.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
9,12,15-Octadecatrienoic acid, (Z,Z,Z)- (NIST20.L)
Counts

x102 79.0
0.9
0.8
0.7
0.6 67.0
95.0
0.5
108.0
0.4
0.3 55.0
0.2 43.0 121.0 135.0
0.1 60.0 149.0 222.0
163.0 182.0 196.0 209.0 235.0 249.0 261.0 278.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.7669-25.9199 min, 16 scans) LM.D
Counts

x102 93.1
0.9 80.1
0.8
0.7
0.6
108.1
0.5
0.4
0.3 129.1
0.2 284.2
149.1 185.2 207.0 241.2 264.3
0.1 256.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8088 EIC Peaks
Counts

Counts

x105 Component x104 95.1

93.1 93.1
1.75 2
95.1 81.1
1.5 1.75
80.1 1.5 80.1
1.25
108.0 1.25 108.0
1
81.1 1
0.75 0.75
0.5 0.5
0.25 0.25
0 0
25.8 25.85 25.9 25.8 25.85 25.9
Acquisition Time (min) Acquisition Time (min)

Page 495 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8790 D-Alanine, N-(2,5- 86772.5 55.1 1000347-80-4 C21H27F6NO3
ditrifluoromethylbenzoyl)-, nonyl ester
Component RT: 25.8790
Counts

x102 129.0 284.0

0.9 83.0
0.8 97.0
0.7 185.0 241.0
0.6
0.5
0.4
115.0
0.3 143.0
199.0
0.2 227.0 256.0
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500
Mass-to-Charge (m/z)
D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, nonyl ester (NIST20.L)
Counts

x102 241.0 284.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 43.0 213.0
69.0 125.0 163.0 266.0 330.0 455.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500
Mass-to-Charge (m/z)
+ Scan (25.8485-25.9403 min, 10 scans) LM.D
Counts

x102 85.1
0.9
0.8 93.1
0.7 129.1
0.6 284.2
0.5 107.0
185.2 241.2
0.4
143.1 207.0
0.3
0.2 171.1
0.1 227.1 256.2
354.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8790 EIC Peaks
Counts

Counts

x104 Component x103 129.0

284.0 83.0
4 6
129.0 97.0
3.5 5
83.0 284.0
3
4
2.5 97.0 241.0
2 241.0 3
1.5 2
1
0.5 1
0 0
25.9 25.95 25.9 25.95
Acquisition Time (min) Acquisition Time (min)

Page 496 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.1212 3,5-Dinitro-4-hydroxybenzaldehyde 6349.2 60.2 52132-61-3 C7H4N2O6
Component RT: 26.1212
Counts

x102 148.0
0.9
0.8 211.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
3,5-Dinitro-4-hydroxybenzaldehyde (NIST20.L)
Counts

x102 212.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 63.0
0.2 165.0
30.0 91.0 119.0
0.1 53.0 79.0 154.0
39.0 107.0 182.0 196.0
16.0 135.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (26.0934-26.1444 min, 6 scans) LM.D
Counts

x102 207.0
0.9
0.8
0.7
0.6 83.1 105.0
0.5
0.4 131.1
0.3 281.0
0.2 193.0
169.2
0.1 227.2 252.9 330.9 355.0 404.9 429.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 26.1212 EIC Peaks
Counts

Counts

x103 Component x103 148.0

3 148.0 211.0
211.0 1.6 212.0
2.5 1.4
212.0 1.2
2
1
1.5 0.8
1 0.6
0.4
0.5
0.2
0 0
26.1 26.15 26.1 26.15
Acquisition Time (min) Acquisition Time (min)

Page 497 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.1693 Carbonic acid, monoamide, N-(2- 1604.8 50.8 1000490-01-8 C23H45NO2
pentyl)-N-tetradecyl-, allyl ester
Component RT: 26.1693
Counts

x102 80.1
0.9 280.3
0.8
0.7
0.6
0.5
0.4
0.3 324.2
0.2
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
Carbonic acid, monoamide, N-(2-pentyl)-N-tetradecyl-, allyl ester (NIST20.L)
Counts

x102 324.0
0.9
0.8
0.7
0.6
0.5
0.4 280.0
0.3
0.2 41.0 238.0
0.1 70.0 114.0 184.0
30.0 98.0 142.0 168.0 196.0 224.0 266.0 308.0 352.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
+ Scan (26.1546-26.1852 min, 4 scans) LM.D
Counts

x102 91.1
0.9
0.8
0.7 81.1
0.6 207.0
0.5
0.4 281.0
119.1
0.3 133.1
0.2 145.0 160.9
0.1 175.0 193.0 239.0 252.9 267.0
219.1 326.9 340.9 354.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 26.1693 EIC Peaks
Counts

Counts

x103 Component x103 280.3

1.2 80.1 1 80.1

280.3 324.2
1 0.8
324.2
0.8
0.6
0.6
0.4
0.4
0.2 0.2

0 0
26.15 26.2 26.16 26.17 26.18
Acquisition Time (min) Acquisition Time (min)

Page 498 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.2544 (E,E)-3,5-Undecadien-1-yne 18964.0 84.4 86448-54-6 C11H16
Component RT: 26.2544
Counts

x102 91.0
105.0
0.9
0.8
0.7
0.6
0.5
148.0
0.4
0.3
0.2
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
(E,E)-3,5-Undecadien-1-yne (NIST20.L)
Counts

x102 78.0
0.9
0.8
0.7
0.6 91.0
0.5
0.4
0.3 148.0
65.0
0.2 41.0
0.1 51.0 105.0
96.0 119.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
+ Scan (26.2262-26.3076 min, 8 scans) LM.D
Counts

x102 105.0
0.9
0.8
0.7 207.0
0.6
0.5 119.1 148.1
0.4 81.1
281.0
0.3
0.2 167.0 193.0 253.0
0.1 223.1 315.0 354.9 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 26.2544 EIC Peaks
Counts

Counts

x104 Component x103 91.0

91.0 105.0
1 5
105.0 92.0
0.8 92.0 4 148.0
0.6 148.0
3
0.4
2
0.2
1
0
26.24 26.26 26.28 26.3 26.24 26.26 26.28 26.3
Acquisition Time (min) Acquisition Time (min)

Page 499 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.3385 5-Undecen-3-yne, (Z)- 263722.4 84.3 74744-30-2 C11H18
Component RT: 26.3385
Counts

x102 150.1
93.1
0.9
0.8 80.1
0.7
0.6
0.5
0.4 107.1
0.3 121.1
0.2 135.1
0.1 129.0 164.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
5-Undecen-3-yne, (Z)- (NIST20.L)
Counts

x102 79.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 41.0
29.0 91.0
0.2 55.0 65.0 107.0 121.0 150.0
0.1
34.0 46.0 135.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.3124-26.4096 min, 10 scans) LM.D
Counts

x102 80.1 150.1

0.9
0.8
0.7
0.6 105.1
0.5 133.1
0.4
207.1
0.3
0.2
164.2 191.1 281.0
0.1 256.1
221.1 327.0 355.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 26.3385 EIC Peaks
Counts

Counts

x105 Component x104 80.1

150.1 150.1
1.4 2
93.1 93.1
1.2 1.75
91.1 1.5 91.1
1
80.1 1.25 81.1
0.8
81.1 1
0.6
0.75
0.4 0.5
0.2 0.25
0 0
26.35 26.4 26.35 26.4
Acquisition Time (min) Acquisition Time (min)

Page 500 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.5335 9,12-Octadecadiynoic acid, methyl ester 841603.0 89.2 1000333-56-4 C19H30O2
Component RT: 26.5335
Counts

x102 91.0
0.9
0.8
0.7 105.0
0.6
0.5
0.4 119.0 148.0
0.3
80.0 133.0
0.2
0.1 161.0 183.0 197.0 247.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
9,12-Octadecadiynoic acid, methyl ester (NIST20.L)
Counts

x102 91.0
0.9
0.8 105.0
0.7
0.6
0.5 119.0
79.0
0.4 41.0 55.0
0.3 67.0 133.0
0.2 29.0 148.0
0.1
15.0 173.0187.0 201.0 215.0 233.0 259.0 275.0 290.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (26.4913-26.6647 min, 18 scans) LM.D
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 148.1
0.1 207.1 281.0 341.1
0
0 25 50 75 100 125 150 175 200 225 250 275 300 325 350 375 400 425 450 475 500 525 550 575 600 625 650 675 700
Mass-to-Charge (m/z)
Component RT: 26.5335 EIC Peaks
Counts

Counts

x105 Component x104 91.0

91.0 105.0
4 7
105.0 148.0
3.5 6
3 119.0 119.0
5
2.5 92.0 92.0
4
2 148.0 3
1.5
1 2
0.5 1
0
26.55 26.6 26.55 26.6
Acquisition Time (min) Acquisition Time (min)

Page 501 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.5374 4-Ethyl-7-iodotropolone 42679.6 57.1 4508-96-7 C9H9IO2
Component RT: 26.5374
Counts

x102 276.0
108.0
0.9
0.8
98.0 121.0
0.7
0.6 157.0
0.5 85.0
0.4 233.0
146.0 213.0
0.3
0.2
0.1 248.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
4-Ethyl-7-iodotropolone (NIST20.L)
Counts

x102 276.0
0.9
0.8
0.7
0.6
0.5 233.0
0.4
0.3
0.2 77.0 248.0
0.1 91.0 106.0 121.0
27.0 39.0 53.0 65.0 134.0 149.0 165.0 191.0 220.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (26.4824-26.5933 min, 11 scans) LM.D
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
148.1
0.2
0.1 207.0 276.2 341.1
0
0 25 50 75 100 125 150 175 200 225 250 275 300 325 350 375 400 425 450 475 500 525 550 575 600 625 650 675 700
Mass-to-Charge (m/z)
Component RT: 26.5374 EIC Peaks
Counts

Counts

x104 Component x103 121.0

1.8 276.0 4.5 276.0

1.6 108.0 4 108.0
1.4 98.0 3.5 98.0
1.2 3
1 121.0 2.5 157.0
0.8 157.0 2
0.6 1.5
0.4 1
0.2 0.5
0 0
26.5 26.55 26.6 26.5 26.55 26.6
Acquisition Time (min) Acquisition Time (min)

Page 502 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.7594 2-Methyl-7-exo-vinylbicyclo[4.2.0]oct- 108464.5 81.4 107914-89-6 C11H16
1(2)-ene
Component RT: 26.7594
Counts

x102 91.1
0.9
0.8
0.7 105.1
0.6
0.5
0.4
119.0
0.3 148.1
0.2 133.1
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
2-Methyl-7-exo-vinylbicyclo[4.2.0]oct-1(2)-ene (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6 105.0
79.0
0.5
0.4
41.0 133.0
0.3
0.2 27.0 53.0 65.0 119.0 148.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.7259-26.9299 min, 21 scans) LM.D
Counts

x102 91.1
0.9
0.8 207.1
0.7
0.6
0.5
0.4
0.3 148.1
281.1
0.2
0.1 253.0
326.9 405.0
0
0 50 100 150 200 250 300 350 400 450 500 550 600 650 700
Mass-to-Charge (m/z)
Component RT: 26.7594 EIC Peaks
Counts

Counts

x104 Component x104 91.1

3.5 91.1 1.2 105.1
3 105.1 1 92.0
2.5 119.0 119.0
0.8
2 92.0 117.0
1.5 117.0 0.6

1 0.4
0.5 0.2
0
26.7 26.8 26.9 26.7 26.8 26.9
Acquisition Time (min) Acquisition Time (min)

Page 503 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.7106 Hexadecanoic acid, 2-hydroxy-1- 45464.2 56.1 23470-00-0 C19H38O4
(hydroxymethyl)ethyl ester
Component RT: 27.7106
Counts

x102 98.0
0.9 239.0
0.8
0.7
0.6 84.0 134.0
0.5
0.4 112.0
0.3
91.0 257.0
0.2 299.0
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester (NIST20.L)
Counts

x102 98.0
0.9 239.0
0.8
0.7 57.0 74.0
0.6 43.0 134.0
84.0
0.5
0.4 112.0
0.3 257.0
0.2 299.0
154.0 270.0
0.1 29.0 182.0
227.0
283.0 312.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (27.6951-27.7359 min, 5 scans) LM.D
Counts

x102 84.1 98.1

0.9 91.1 207.0
0.8
239.3
0.7
0.6 134.0
0.5 115.0
0.4 191.0 281.1
0.3 147.0 256.2
0.2 164.9 270.2 299.1 331.2
0.1 355.1 405.0
428.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.7106 EIC Peaks
Counts

Counts

x104 Component x103 98.0

1.8 98.0 4 239.0
1.6 239.0 3.5 84.0
1.4 3
84.0 134.0
1.2 2.5
1 134.0 112.0
2
0.8 112.0
0.6 1.5
0.4 1
0.2 0.5
0 0
27.7 27.75 27.8 27.7 27.75 27.8
Acquisition Time (min) Acquisition Time (min)

Page 504 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.7121 3-tert-Butyl-1-methyl-1H-pyrazole-5- 30930.5 58.4 1000472-64-6 C12H22N2O2Si
carboxylic acid, trimethylsilyl ester
Component RT: 27.7121
Counts

x102 98.1
0.9
239.3
0.8
0.7
0.6
0.5
0.4 112.1
85.1
0.3
0.2 257.2
0.1 91.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
3-tert-Butyl-1-methyl-1H-pyrazole-5-carboxylic acid, trimethylsilyl ester (NIST20.L)
Counts

x102 239.0
0.9
0.8
0.7
0.6
0.5
0.4 73.0
0.3
0.2 98.0
0.1 81.0 112.0 195.0 254.0
15.0 29.0
45.0 59.0 149.0 165.0 179.0 212.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
+ Scan (27.6849-27.7869 min, 10 scans) LM.D
Counts

x102 207.1
0.9
0.8
0.7
0.6 98.1
0.5
84.1
0.4
0.3 239.3
121.1
0.2 147.1 191.0 281.1
0.1 256.2
227.1 299.1 331.2 355.2 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.7121 EIC Peaks
Counts

Counts

x104 Component x103 98.1

98.1 4 239.3
1.2
239.3 3.5 85.1
1 3
112.1 112.1
0.8 2.5
85.1 240.2
0.6 2
240.2
1.5
0.4
1
0.2 0.5
0 0
27.7 27.75 27.7 27.75
Acquisition Time (min) Acquisition Time (min)

Page 505 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.8507 2-Indolecarboxylic acid, 4,6-difuloro-3- 158183.9 53.2 1000116-27-0 C13H11F2NO5
formyl-7-hydroxy-5-methoxy-, eth
Component RT: 27.8507
Counts

x102 83.1
0.9 158.1 272.1
0.8
0.7 119.0
0.6
0.5 103.0
0.4
171.1 215.1
0.3
127.0 183.1
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
2-Indolecarboxylic acid, 4,6-difuloro-3-formyl-7-hydroxy-5-methoxy-, eth (NIST20.L)
Counts

x102 157.0
0.9
0.8
0.7 272.0
0.6
0.5 42.0
0.4 198.0
0.3 98.0
124.0 142.0 183.0
0.2 88.0
0.1 49.0 71.081.0 173.0
211.0 230.0243.0 284.0 300.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (27.8379-27.8991 min, 7 scans) LM.D
Counts

x102 128.1
0.9 91.1
0.8 207.0
0.7
0.6 143.1
0.5
0.4 155.1
0.3 81.1
169.1 281.1
0.2
0.1 230.0 253.0 272.2 340.9
299.1 405.0 429.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.8507 EIC Peaks
Counts

Counts

x104 Component x103 127.0

83.1 3.5 157.1
6
158.1 3 158.1
5
272.1 2.5 83.1
4 157.1 2 272.1
3 127.0 1.5
2 1
1 0.5
0 0
27.85 27.9 27.86 27.88
Acquisition Time (min) Acquisition Time (min)

Page 506 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.8540 Benzene, 1,2-bis(1-buten-3-yl)- 282842.0 78.5 1000162-73-9 C14H18
Component RT: 27.8540
Counts

x102 129.0
0.9 115.0
0.8
0.7 91.0
0.6 143.0
0.5
0.4 102.0 155.0 169.0
0.3 81.0 185.0
0.2
0.1 199.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Benzene, 1,2-bis(1-buten-3-yl)- (NIST20.L)
Counts

x102 129.0
0.9 143.0
0.8
0.7 157.0
0.6 115.0
0.5
0.4
91.0
0.3 55.0 171.0
0.2 27.0 39.0 51.0 77.0
0.1 63.0
70.0 102.0 186.0
83.0 165.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (27.8379-27.8991 min, 7 scans) LM.D
Counts

x102 128.1
0.9 91.1
0.8 207.0
0.7
0.6 143.1
0.5
0.4 155.1
0.3 81.1
169.1 281.1
0.2
0.1 230.0 253.0 272.2 340.9
299.1 405.0 429.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.8540 EIC Peaks
Counts

Counts

x105 Component x104 129.0

129.0 1 128.0
1 128.0 0.9 115.0
0.8
0.8 115.0 0.7 91.0
91.0 0.6 143.0
0.6 0.5
143.0
0.4 0.4
0.3
0.2 0.2
0.1
0
27.85 27.9 27.95 27.85 27.9
Acquisition Time (min) Acquisition Time (min)

Page 507 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.8543 Pyrazine, 2-chloro-3-(1-methylpropyl)- 122430.5 51.5 57674-18-7 C8H11ClN2
Component RT: 27.8543
Counts

x102 128.1
0.9
0.8
0.7
0.6
117.0 143.1
0.5
0.4 105.1
87.2 155.1 169.1
0.3 81.1 93.1
0.2
0.1 135.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Pyrazine, 2-chloro-3-(1-methylpropyl)- (NIST20.L)
Counts

x102 142.0
0.9
0.8
0.7
0.6
0.5 155.0
128.0
0.4
0.3 105.0
0.2 41.0 52.0 79.0
0.1 119.0 135.0
65.0 73.0 86.0 93.0 100.0 169.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (27.8379-27.8685 min, 4 scans) LM.D
Counts

x102 128.1
0.9 91.1
0.8
0.7
0.6 207.0
0.5
143.1
0.4
0.3 105.1
81.1 169.1
0.2 281.1
0.1 230.0 253.0 272.2 299.1 340.9 405.0 429.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 27.8543 EIC Peaks
Counts

Counts

x104 Component x104 128.1

128.1 0.9 143.1
4.5
4 143.1 0.8 141.1
3.5 117.0 0.7 117.0
3 0.6
141.1 105.1
2.5 0.5
2 105.1 0.4
1.5 0.3
1 0.2
0.5 0.1
0
27.85 27.9 27.95 27.85 27.9 27.95
Acquisition Time (min) Acquisition Time (min)

Page 508 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.9475 10,10-Dichloro-9-oxa-10-sila-9,10- 698.5 50.5 20470-98-8 C12H8Cl2OSi
dihydrophenanthrene
Component RT: 27.9475
Counts

x102 268.0
0.9
0.8 244.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
10,10-Dichloro-9-oxa-10-sila-9,10-dihydrophenanthrene (NIST20.L)
Counts

x102 266.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 231.0
0.2
0.1 152.0 168.0
0
140 150 160 170 180 190 200 210 220 230 240 250 260 270 280
Mass-to-Charge (m/z)
+ Scan (27.9400-27.9604 min, 3 scans) LM.D
Counts

x102 207.0
0.9 81.1
0.8
91.0
0.7
0.6 117.0
0.5 281.1
105.0
0.4
0.3 150.2 169.1
191.1 253.1
0.2
0.1 222.9 267.0 326.9 354.8 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 27.9475 EIC Peaks
Counts

Counts

x102 Component x102 268.0

268.0 244.0
5 244.0 2 266.0
1.75
4 266.0
1.5
3 1.25
1
2 0.75
0.5
1
0.25
0 0
27.94 27.95 27.94 27.95
Acquisition Time (min) Acquisition Time (min)

Page 509 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.9512 1,3-Benzenediol, o-(2-bromopropionyl)- 11303.1 52.6 1000330-81-7 C9H9BrO3
Component RT: 27.9512
Counts

x102 110.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 268.0
0.1 244.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
1,3-Benzenediol, o-(2-bromopropionyl)- (NIST20.L)
Counts

x102 110.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 244.0
27.0 39.0 55.0 69.0 81.0 93.0 135.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (27.9400-27.9604 min, 3 scans) LM.D
Counts

x102 207.0
0.9 81.1
0.8
91.0
0.7
0.6 117.0
0.5 281.1
105.0
0.4
0.3 150.2 169.1
191.1 253.1
0.2
0.1 222.9 267.0 326.9 354.8 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 27.9512 EIC Peaks
Counts

Counts

x103 Component x103 110.0

1.6 110.0 244.0
1.4 1.2
268.0 268.0
1.2 244.0 1 266.0
1 0.8
266.0
0.8
0.6
0.6
0.4
0.4
0.2 0.2
0 0
27.9 28 28.1 27.9 28 28.1
Acquisition Time (min) Acquisition Time (min)

Page 510 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.9423 6H-Dibenzo[b,d]pyran-6-one, 7,9- 5711.2 65.9 56771-85-8 C15H12O5
dihydroxy-3-methoxy-1-methyl-
Component RT: 28.9423
Counts

x102 272.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
6H-Dibenzo[b,d]pyran-6-one, 7,9-dihydroxy-3-methoxy-1-methyl- (NIST20.L)
Counts

x102 272.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
187.0
0.1
29.0 39.0 51.0 63.0 77.0 91.0 115.0 131.0 144.0 159.0 173.0 201.0 215.0 229.0 243.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (28.9194-28.9806 min, 7 scans) LM.D
Counts

x102 207.1
0.9
0.8
0.7 281.0
0.6
0.5
0.4
0.3 81.0
0.2 105.0 191.0 253.1 272.1
131.0 162.9
0.1 239.2 326.9 355.2 405.1 429.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.9423 EIC Peaks
Counts

Counts

x103 Component x103 272.1

272.1 273.2
2
273.2 1.4 271.1
1.75
1.2
1.5 271.1
1.25 1
1 0.8
0.75 0.6
0.5 0.4
0.25 0.2
0 0
28.94 28.96 28.94 28.96
Acquisition Time (min) Acquisition Time (min)
File Name HM.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Sample Name Sample Type Sample
Method Path Name Method Version

Page 511 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
File Name HM.D Path Name D:\THAY HA_CHIET THUC VAT\20231020
Acq. Method File CHIET THUC VAT_CHUAN_1 Acq. Method Path D:\MassHunter\GCMS\1\methods\THAY HA_CHIET MAU
THUC VAT\
Acq. Date-Time 10/20/2023 3:29:25 PM Acq. Operator
Instrument Name GCMS-PAL-EI Dil. 1

Component RT Compound Name CAS# Formula Component Match Factor Estimated

Area Conc.
1.8744 Tetracyclo[5.2.1.0(2,6).0(3,5)]decane, 4,4-dimethyl- 74646-38-1 C12H18 33646.7 64.2
1.8754 Santolina triene 2153-66-4 C10H16 42931.0 64.1
1.9468 Hexanal benzyl trans-2-hexenyl acetal 1000431-44-5 C19H30O2 14337.1 66.6
2.3253 2-Propenoic acid, 2-methyl- 79-41-4 C4H6O2 51773.1 92.8
4.3928 Bicyclo[3.2.0]hepta-2,6-diene 2422-86-8 C7H8 27617.8 81.9
5.4824 1H-Pyrrole, 1-ethyl- 617-92-5 C6H9N 77989.5 98.2
6.8867 Amphetamine, N-methoxycarbonyl- 1000298-55-1 C11H15NO2 42972.8 71.1
8.0886 2,6-Lutidine 108-48-5 C7H9N 23954.2 83.8
9.2077 1H-Pyrrole, 1-butyl- 589-33-3 C8H13N 20510.9 83.9
10.5450 1,3-Dioxane, 5,5-difluoro- 36301-44-7 C4H6F2O2 359998.9 87.1
11.4702 Pyrazinamide 98-96-4 C5H5N3O 1989239.9 96.7
12.6719 2-Ethenoxy-1,7,7-trimethylbicyclo(2.2.1)heptane 1000432-15-0 C12H20O 54915.6 80.8
13.1341 6-Methyluracil 626-48-2 C5H6N2O2 248286.7 93.8
13.9297 4-Formyl-2-nitrophenyl 4-methoxybenzoate 349489-11-8 C15H11NO6 22303.7 71.1
14.4141 1,3-Benzoxazol-4-ol 89590-22-7 C7H5NO2 16571.5 88.4
14.5690 Phosphoric acid, di-2-propenyl ester 7748-09-6 C6H11O4P 36940.8 67.7
15.2154 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- 28564-83-2 C6H8O4 540363.5 96.6
16.4053 1H-Pyrrole-2-carboxylic acid 634-97-9 C5H5NO2 44778.5 85.7
16.4517 1H-Pyrrole, 1-(2-furanylmethyl)- 1438-94-4 C9H9NO 165593.2 97.6
16.7985 S-Phenyl thiobenzoate oxime 720-57-0 C13H11NOS 91013.6 57.1
16.9828 Ethanol, 2-methoxyphenyl- 72403-22-6 C9H12O2 10360.2 78.0
17.2987 8-Azaxanthine 1468-26-4 C4H3N5O2 22159.1 76.2
17.4016 Benzaldehyde, 3-methyl- 620-23-5 C8H8O 110514.0 77.7
17.6815 1H-Pyrazole, 4,5-dihydro-3-methyl-1-propyl- 26964-49-8 C7H14N2 22530.9 79.8
17.9241 1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester 51856-79-2 C8H11NO2 66271.2 94.3
18.1026 1,2,3-Propanetriol, 1-acetate 106-61-6 C5H10O4 132326.2 90.7
18.7252 3-Buten-2-one, 4-(1H-pyrrol-2-yl)-, (E)- 2433-57-0 C8H9NO 46789.3 81.6
18.9000 m-Toluic acid, 2-ethylcyclohexyl ester 1000293-33-2 C16H22O2 393904.0 73.9
19.0689 1,3-Dioxolane, 2-ethenyl-2,4-dimethyl-, trans- 55683-34-6 C7H12O2 154682.0 82.3
19.0735 l-Norvaline, N-ethoxycarbonyl-, octyl ester 1000320-70-5 C16H31NO4 192307.0 82.7
19.0738 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- 28564-83-2 C6H8O4 642154.8 68.0
19.1045 4-Pyridazinamine 20744-39-2 C4H5N3 21265.6 64.2
19.4524 2-Amino-2-methylpropionic acid, isopropylamide 207000-27-9 C7H16N2O 49399.6 66.3
19.7332 Furan, 3-phenyl- 13679-41-9 C10H8O 15690.5 70.1
19.7917 2-Methoxy-4-vinylphenol 7786-61-0 C9H10O2 79823.9 96.0
20.1525 3-(1H-Pyrrol-3-yl)propionic acid, methyl ester 150985-69-6 C8H11NO2 531943.8 77.4
20.7086 2,5-Dimethyl-1H-indol-6-amine 1000410-59-3 C10H12N2 47371.4 67.2
20.8606 2-Indolinone, 1-methyl- 61-70-1 C9H9NO 5050.1 81.9
20.9575 N-(2-pyrrolidinylcarbonyl)leucine, 2TMS derivative 1000478-90-2 C17H36N2O3Si2 24176.3 75.1
21.1275 Phenylphosphoric acid 701-64-4 C6H7O4P 590844.0 81.1
21.3840 Benzene, 1-(bromomethyl)-3-nitro- 3958-57-4 C7H6BrNO2 51133.5 86.2
21.4547 Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, hexahydro-, 25471-69-6 C8H11NO2 27090.8 83.5
(2a.alpha.,7a.alpha.,7b.alpha.)-
21.4996 But-3-yn-1-ylidene(2-phenylethyl)amine (isomer 2) 1000486-93-7 C12H13N 70084.2 80.8
21.5033 But-3-yn-1-ylidene(2-phenylethyl)amine (isomer 1) 1000486-93-6 C12H13N 114737.5 62.2
21.5158 2H-1-Benzopyran-2-one, 7-amino-4-methyl- 26093-31-2 C10H9NO2 39558.1 62.6
21.5666 1,4-Dihydrobenzo[e][1,2,4]triazepin-5-one 57711-25-8 C8H7N3O 6093.8 66.8
21.5936 2,3,4,5-Tetrafluorobenzyl alcohol, 2-methylpropyl 1000375-29-9 C11H12F4O 20625.2 68.0
ether
21.7233 2-(3-Cyclopropyl-2-methyldiaziridin-1-yl)acetaldehyde 1000487-01-5 C7H12N2O 34125.6 68.6
21.7638 4-Dichloromethyl-5,6-epoxy-2-methoxy-4-methyl-2- 1000101-15-0 C9H10Cl2O3 5359.6 64.3
cyclohexenone
21.7881 Benzoic acid, 3-hydroxy- 99-06-9 C7H6O3 237633.1 96.3
21.8154 Benzeneacetic acid, 3,4-dihydroxy- 102-32-9 C8H8O4 11531.9 68.7
21.8969 2-Ethyl-3-methyl-6,7-dihydro-5H- 124790-38-1 C11H16N2 41253.9 76.8
cyclopenta[b]pyridine-4-amine
21.9539 Terephthalic acid, ethyl 4-methylhept-3-yl ester 1010416-00-1 C18H26O4 11587.3 55.4
22.0064 2-Amino-4-hydroxy-6-p-cyanophenylpropylpteridine 31419-63-3 C16H14N6O 25253.0 60.1
22.0064 Benzoic acid, 3-(4-butoxybenzoylamino)-, isobutyl 339097-04-0 C22H27NO4 56821.7 65.5
ester
22.0231 Succinic acid, 2,4,6-trichlorophenyl 2-naphthylmethyl 1000390-01-0 C21H15Cl3O4 27287.8 69.1
ester
22.0374 5-Amino-3-methylisoxazole 14678-02-5 C4H6N2O 168068.2 66.1
22.0520 Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, hexahydro-, 25471-69-6 C8H11NO2 245821.7 82.4
(2a.alpha.,7a.alpha.,7b.alpha.)-
Page 512 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name CAS# Formula Component Match Factor Estimated
Area Conc.
22.0525 3-(1H-Pyrrol-3-yl)propionic acid, methyl ester 150985-69-6 C8H11NO2 206218.6 67.4
22.0963 Trimethylsilyl dimethylphosphinate 42346-36-1 C5H15O2PSi 65948.3 76.0
22.1015 Isophthalic acid, propyl tridec-2-ynyl ester 1000343-91-3 C24H34O4 19225.3 65.1
22.3163 Homovanillyl alcohol 2380-78-1 C9H12O3 68086.5 82.7
22.3606 3-Amino-5-(furan-2-yl)cyclohex-2-en-1-one 90921-87-2 C10H11NO2 4057767.9 60.2
22.5398 N-(2-Hydroxyethyl)-4-cyclohexene-1,2-dicarboximide 15458-48-7 C10H13NO3 2731411.0 72.1
22.5653 Methyl 5-benzoxazole carboxylate 1000256-54-9 C9H7NO3 265420.4 82.0
22.7182 Pyrrole, 2-methyl-5-phenyl- 3042-21-5 C11H11N 11309.3 74.4
22.7279 Triacetin 102-76-1 C9H14O6 226643.1 77.7
22.7909 Butanoic acid, 2-cyano-3-methyl-, methyl ester 52752-25-7 C7H11NO2 113206.6 59.0
22.8360 5-(1H-Pyrazol-3-yl)-1H-1,2,3,4-tetrazole 1000489-25-2 C4H4N6 19034.0 55.0
22.9853 3-Amino-2,6-dimethoxypyridine 28020-37-3 C7H10N2O2 292702.3 61.6
22.9863 8-Azaxanthine 1468-26-4 C4H3N5O2 1438369.6 57.3
22.9909 Pyrimidine, 5-methyl-, 1-oxide 17758-50-8 C5H6N2O 351639.7 82.9
23.0416 (E)-4-Hydroxy-2-methyl-pent-2-enoic acid 1000143-27-1 C6H10O3 1452340.0 85.3
23.0433 cis-Pentenedioic acid 1000241-92-3 C5H6O4 4100076.8 64.9
23.0456 Sulfuryl chloride fluoride 13637-84-8 ClFO2S 773325.0 61.7
23.0828 1-Phenyl-2,4,5-trioxoimidazolidine 2211-33-8 C9H6N2O3 18702.0 70.5
23.1176 6-Amino-1H-quinazoline-2,4-dione 1000318-19-4 C8H7N3O2 37875.4 79.0
23.1593 Succinic acid, di(cyclohex-2-enylmethyl) ester 1000330-19-3 C18H26O4 459395.6 86.5
23.1945 Homovanillic acid 306-08-1 C9H10O4 61222.1 85.4
23.2031 p-Cresyl isovalerate 55066-56-3 C12H16O2 71269.8 61.8
23.2037 Succinic acid, 3-methylbut-2-yl 2-methylphenyl ester 1000389-75-9 C16H22O4 81392.0 56.9
23.2970 Methyl 5-benzoxazole carboxylate 1000256-54-9 C9H7NO3 298861.0 85.8
23.3222 Succinic acid, hex-4-yn-3-yl 2-fluorophenyl ester 1000390-30-8 C16H17FO4 97802.9 53.7
23.4188 Succinic acid, di(cyclohex-2-enylmethyl) ester 1000330-19-3 C18H26O4 348646.3 82.5
23.4312 2-Diethylaminomethyl-5,6-dimethoxybenzimidazole 33561-32-9 C14H21N3O2 287190.7 67.8
23.4929 1,3-dioxolane-2-acetic acid, .alpha.-chloro-2-methyl-, 1000396-30-9 C8H13ClO5 28248.5 59.2
2-hydroxyethyl ester
23.4934 Pentanamide, N-ethyl- 54007-33-9 C7H15NO 47295.6 56.5
23.5326 1-[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2(1H)- 1000305-52-0 C16H17NO5 252764.8 60.3
pyridinone
23.5913 1H-Pyrrole-2-carboxylic acid 634-97-9 C5H5NO2 31331.1 85.7
23.6086 5-Methylbenzo(b)thiophene-2-carboxylic acid 1505-62-0 C10H8O2S 113596.4 64.6
23.6237 3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-phenyl- 3414-94-6 C8H7N3S 113405.5 63.4
23.6249 1,8-Naphthyridine, 3,6-dimethyl- 1199-13-9 C10H10N2 53278.0 70.9
23.7205 Homovanillic acid 306-08-1 C9H10O4 9718.4 60.1
23.7586 Propionamide, N-propyl-N-isobutyl- 1000438-44-5 C10H21NO 58742.5 71.3
23.7644 Ethene, 1-chloro-1-fluoro- 2317-91-1 C2H2ClF 40876.8 63.0
23.7788 4-(1-Hydroxyallyl)-2-methoxyphenol 112465-50-6 C10H12O3 99670.8 72.2
23.7788 Conifegrol 129350-09-0 C20H28O3 99459.6 74.4
23.9508 4,6-Bis(4-ethoxybenzylthio)-5-nitropyrimidine 325957-76-4 C22H23N3O4S2 35192.6 56.4
23.9914 Benzyl Benzoate 120-51-4 C14H12O2 11461.6 79.9
24.0039 Benzamide, 2,3,4-trifluoro-N-(2-butyl)-N-methyl- 1010463-91-1 C12H14F3NO 9378.7 52.9
24.0341 6-Methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7- 4593-97-9 C11H15NO2 11452.3 60.5
ol
24.1190 2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3- 77846-84-5 C13H18O3 867234.4 95.2
oxo-1-butenyl)-
24.2579 cis-1,4-Cyclohexanediol, O,O'-bis(trifluoroacetyl) 1000385-96-7 C10H10F6O4 578088.1 66.9
24.2784 Furazano[3,4-E][1,2,4]-triazolo[4,3-a]pyrazin-5- 1000266-04-4 C5H3N7O 38108.2 50.3
amine
24.6518 3,5-Dimethoxy-4-hydroxyphenylacetic acid 4385-56-2 C10H12O5 9524.2 72.5
24.8859 1-t-Butyl-6,7-difluorobenzimidazole 1314987-35-3 C11H12F2N2 16877.5 53.0
24.9105 2-Decen-1-ol, (E)-, TBDMS derivative 1000352-66-9 C16H34OSi 1971081.6 60.5
24.9715 p-Acrylotoluidide 7766-36-1 C10H11NO 112832.9 64.1
25.0067 1,3-Dioxolane, 2-phenyl-2-(phenylmethyl)- 4362-19-0 C16H16O2 38897.0 75.2
25.0140 Benzonitrile, 4-[[(2.5-dioxo-1- 99300-38-6 C12H8N2O4 102628.9 62.9
pyrrolidinyl)oxy]carbonyl]-
25.0601 1,2-Benzenediol, O-(4-methylbenzoyl)-O'-(2- 1000329-76-1 C22H15F3O4 271571.2 64.3
(trifluoromethyl)benzoyl)-
25.1690 1-Hexene, 1-iodo-, (E)- 16644-98-7 C6H11I 48723.5 61.0
25.1709 trans-Sinapyl alcohol 20675-96-1 C11H14O4 194634.1 51.8
25.1984 1-(Thiazol-2-ylazo)-propen-2-ol 1000185-67-4 C6H7N3OS 123794.9 52.1
25.2011 2-(2-Methoxyethoxy)propanoic acid, TMS 1000506-61-6 C9H20O4Si 6242785.5 66.4
25.3027 N-(4-Acetylaminobutyl)-2-ethylpiperidine 1000306-09-6 C13H26N2O 227842.6 67.5
25.3424 9-[4-[1,3-Diphenyl-2-imidazolidinyl]-2,3-O-[1- 1000214-46-0 C28H30N8O4 16447.7 54.6
methylethylidene]-.beta.-d-
25.3896 Benzenamine, 2-[5-(4-morpholyl)-1,3,4-oxadiazol-2- 296243-94-2 C12H14N4O2 67989.7 58.1
yl]-
25.6952 Neophytadiene 504-96-1 C20H38 319032.7 82.9
25.7911 Bis(2-ethylbutyl) ethylphosphonate 1010510-61-1 C14H31O3P 76476.7 57.4
Page 513 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name CAS# Formula Component Match Factor Estimated
Area Conc.
25.8048 9-Octadecenoic acid, (E)- 112-79-8 C18H34O2 803926.2 84.7
25.8109 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- 463-40-1 C18H30O2 927665.0 92.7
25.8565 Benzoic acid, 2-hydroxy-3,5-dinitro- 609-99-4 C7H4N2O7 21309.0 63.9
25.8784 O-Methyl-DL-serine, N-dimethylaminomethylene-, 1000375-99-5 C11H22N2O3 22712.2 58.6
butyl ester
25.8801 D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, heptyl 1000347-80-2 C19H23F6NO3 18001.6 78.1
ester
25.9617 Succinic acid, 2-methylphenyl 4-isopropylphenyl ester 1000357-54-1 C20H22O4 12036.8 60.0
26.3385 5-Undecen-3-yne, (E)- 74744-31-3 C11H18 268154.8 86.8
26.4416 1,6-Heptadien-3-yne 5150-80-1 C7H8 50886.4 91.4
26.4807 2-Propanol, 1-mercapto-3-phenoxy- 35037-09-3 C9H12O2S 74322.9 51.6
26.6736 2-(Diethylamino)-3-methylcyclopropenethione 91295-98-6 C8H13NS 7871.4 56.2
26.8762 Bis(acetylacetonato)cobalt 14024-48-7 C10H14CoO4 5560.5 54.2
27.7111 Hexadecanoic acid, 2-hydroxy-1- 23470-00-0 C19H38O4 94191.1 74.8
(hydroxymethyl)ethyl ester
27.7142 Phthalic acid, di(3-methylphenyl) ester 1000315-37-3 C22H18O4 80061.1 53.7
28.5540 Pimelic acid, decyl 3-(2-methoxyethyl)heptyl ester 1010406-78-9 C27H52O5 5090.4 52.3
28.8385 dl-.alpha.-Tocopherol 10191-41-0 C29H50O2 63161.5 64.4

Page 514 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Sample Chromatogram
+ TIC Scan HM.D ()
Counts

x106

2.85
2.8

22.3606
2.75
2.7
2.65
2.6
2.55
2.5
2.45
2.4
2.35
2.3
2.25
2.2
2.15
2.1
2.05
2
1.95
1.9
1.85
1.8
1.75
1.7
1.65
1.6
1.55
1.5
1.45
1.4
1.35
1.3
1.25
1.2
1.15
1.1
1.05
1
0.95
0.9
11.4702

0.85
0.8
0.75
24.9105
24.1190

0.7
0.65
0.6
25.8109

0.55
23.0433

0.5
21.1275

0.45
20.1525

0.4
25.2011

0.35
23.2970

26.3385
15.2154

0.3
10.5450

0.25
19.0738

21.7881

0.2
23.7788
16.4517
13.1341

27.7111
18.1026

0.15
20.7086
19.7917
14.5690

17.4016
2.3253

13.9297
5.4824

24.6518

28.5540
9.2077
8.0886
4.3928

6.8867

0.1
0.05
0
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28
Acquisition Time (min)
Page 515 of 650 Generated at 1:19 PM on 11/3/2023
 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
1.8744 Tetracyclo[5.2.1.0(2,6).0(3,5)]decane, 33646.7 64.2 74646-38-1 C12H18
4,4-dimethyl-
Component RT: 1.8744
Counts

x102 91.0
0.9
0.8
0.7
0.6 95.0
81.0 105.0
0.5 165.0
119.0
0.4 115.0
0.3
153.0
0.2
126.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
Tetracyclo[5.2.1.0(2,6).0(3,5)]decane, 4,4-dimethyl- (NIST20.L)
Counts

x102 94.0
0.9
0.8 79.0
0.7
0.6 41.0 67.0
0.5 105.0 119.0
0.4 27.0 147.0
0.3
55.0 162.0
0.2 133.0
0.1
32.0 74.0 141.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (1.8540-1.9133 min, 5 scans) HM.D
Counts

x102 91.1
105.1
0.9
0.8
0.7
0.6
0.5
0.4 95.0
119.0
0.3 81.1 165.1
129.1 147.1 178.0
0.2 160.1 202.2
0.1 215.0 228.1 239.0 250.2
266.9 277.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 1.8744 EIC Peaks
Counts

Counts

x104 Component x103 91.0

91.0 2 105.0
95.0 1.75 95.0
0.8
105.0 1.5 93.0
0.6 1.25
81.0 81.0
1
0.4 93.0
0.75
0.2 0.5
0.25
0 0
1.8 1.9 2 1.9 2 2.1
Acquisition Time (min) Acquisition Time (min)

Page 516 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
1.8754 Santolina triene 42931.0 64.1 2153-66-4 C10H16
Component RT: 1.8754
Counts

x102 91.1
0.9 105.0
0.8
0.7 115.0
0.6
81.1 121.0
0.5 128.0
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Santolina triene (NIST20.L)
Counts

x102 93.0
0.9
0.8 121.0
0.7 79.0
0.6
0.5 67.0
0.4 41.0
55.0 105.0
0.3
0.2
0.1 27.0 136.0
115.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (1.8556-1.9211 min, 6 scans) HM.D
Counts

x102 91.1
105.1
0.9
0.8
0.7
0.6
0.5
0.4 115.1
0.3 81.1 165.1
133.0 147.1 178.0
0.2 191.2 202.2
160.1 215.0 228.1 239.0 250.2
0.1 262.1 277.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 1.8754 EIC Peaks
Counts

Counts

x104 Component x103 91.1

91.1 2 105.0
1
93.1 1.75 95.1
0.8 105.0 1.5 93.1
1.25
0.6 115.0 115.0
1
95.1
0.4 0.75
0.5
0.2
0.25
0 0
1.8 1.9 2 1.9 2 2.1
Acquisition Time (min) Acquisition Time (min)

Page 517 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
1.9468 Hexanal benzyl trans-2-hexenyl acetal 14337.1 66.6 1000431-44-5 C19H30O2
Component RT: 1.9468
Counts

x102 91.1
0.9
0.8
0.7
0.6 83.1
0.5
0.4 117.1
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Hexanal benzyl trans-2-hexenyl acetal (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4 83.0
0.3 55.0
0.2 41.0
0.1 27.0 65.0 79.0 99.0 107.0 113.0 139.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (1.9247-2.0649 min, 14 scans) HM.D
Counts

x102 91.1
0.9
0.8
0.7
0.6 105.0
0.5 83.1 117.0
0.4 133.0
0.3 141.0 151.9 165.2
0.2 189.1 202.1 216.1 239.0 253.0
0.1 284.3
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 310
Mass-to-Charge (m/z)
Component RT: 1.9468 EIC Peaks
Counts

Counts

x103 Component x103 91.1

91.1 2 117.1
2.5 83.1 1.75 83.1
2 117.1 1.5
1.25
1.5 1
1 0.75
0.5
0.5
0.25
0 0
1.9 2 2.1 1.9 2 2.1
Acquisition Time (min) Acquisition Time (min)

Page 518 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
2.3253 2-Propenoic acid, 2-methyl- 51773.1 92.8 79-41-4 C4H6O2
Component RT: 2.3253
Counts

x102 86.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
2-Propenoic acid, 2-methyl- (NIST20.L)
Counts

x102 41.0
0.9
0.8
86.0
0.7
0.6 39.0
0.5
0.4
0.3
0.2 69.0
45.0
0.1 27.0 58.0
15.0 31.0 53.0 71.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95
Mass-to-Charge (m/z)
+ Scan (2.2940-2.4321 min, 13 scans) HM.D
Counts

x102 86.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 91.1 105.0 115.1 134.9 151.9 164.9 178.1 207.0
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 2.3253 EIC Peaks
Counts

Counts

x104 Component x104 86.0

2.5 86.0 2.25 87.0

87.0 2 85.0
2 1.75
85.0
1.5
1.5 1.25
1
1
0.75
0.5 0.5
0.25
0 0
2.35 2.4 2.325 2.35 2.375 2.4
Acquisition Time (min) Acquisition Time (min)

Page 519 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
4.3928 Bicyclo[3.2.0]hepta-2,6-diene 27617.8 81.9 2422-86-8 C7H8
Component RT: 4.3928
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100
Mass-to-Charge (m/z)
Bicyclo[3.2.0]hepta-2,6-diene (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 39.0 66.0
0.1 27.0 51.0 63.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100
Mass-to-Charge (m/z)
+ Scan (4.3474-4.5948 min, 24 scans) HM.D
Counts

x102 91.1
0.9
0.8
0.7
0.6 101.9
0.5
0.4
0.3
81.0
0.2 86.1
0.1 105.1 130.1
110.0 117.0 141.0 152.2 167.0 178.2
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190
Mass-to-Charge (m/z)
Component RT: 4.3928 EIC Peaks
Counts

Counts

x103 Component x103 91.0

91.0 92.0
4
6
92.0 3.5 102.0
5 3
102.0
4 2.5
3 2
2 1.5
1
1
0.5
0 0
4.4 4.45 4.5 4.55 4.4 4.45 4.5 4.55
Acquisition Time (min) Acquisition Time (min)

Page 520 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
5.4824 1H-Pyrrole, 1-ethyl- 77989.5 98.2 617-92-5 C6H9N
Component RT: 5.4824
Counts

x102 80.0
95.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105
Mass-to-Charge (m/z)
1H-Pyrrole, 1-ethyl- (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7 95.0
0.6
0.5
0.4
0.3 27.0 39.0 67.0
53.0
0.2
0.1 15.0 51.0 78.0
56.0 90.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105
Mass-to-Charge (m/z)
+ Scan (5.4402-5.5975 min, 16 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7 95.1
0.6
0.5
0.4
0.3
0.2 91.0 94.0
0.1 81.0 96.1
84.1 85.9 98.0 105.0 114.9 117.1 119.2
0
76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 124 126
Mass-to-Charge (m/z)
Component RT: 5.4824 EIC Peaks
Counts

Counts

x104 Component x104 80.0

2.25 80.0 95.0
1
2 95.0 94.0
1.75 0.8
94.0 81.0
1.5
1.25 81.0 0.6 96.0
1 96.0
0.75 0.4
0.5 0.2
0.25
0 0
5.45 5.5 5.55 5.5 5.55
Acquisition Time (min) Acquisition Time (min)

Page 521 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
6.8867 Amphetamine, N-methoxycarbonyl- 42972.8 71.1 1000298-55-1 C11H15NO2
Component RT: 6.8867
Counts

x102 102.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 91.1
0.2
106.1
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
Amphetamine, N-methoxycarbonyl- (NIST20.L)
Counts

x102 102.0
0.9
0.8
0.7
0.6
0.5
0.4
91.0
0.3
0.2 58.0
0.1 42.0 65.0
51.0 77.0 118.0 128.0 146.0 162.0 193.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (6.8539-6.9732 min, 11 scans) HM.D
Counts

x102 102.1
0.9
0.8
0.7
0.6
0.5 91.0
0.4
87.0
0.3
106.0
0.2 81.0
0.1 84.1 93.0 97.9 115.1 141.1
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
Component RT: 6.8867 EIC Peaks
Counts

Counts

x103 Component x103 102.0

102.0 91.1
3 1.8
91.1 1.6 106.1
2.5
106.1 1.4
2 1.2
1.5 1
0.8
1 0.6
0.4
0.5
0.2
0 0
6.8 6.9 7 7.1 7.2 6.8 6.9 7 7.1 7.2
Acquisition Time (min) Acquisition Time (min)

Page 522 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
8.0886 2,6-Lutidine 23954.2 83.8 108-48-5 C7H9N
Component RT: 8.0886
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 92.0
0.1
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
2,6-Lutidine (NIST20.L)
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 66.0
0.2 39.0 92.0
0.1 42.0 79.0
15.0 27.0 51.0 63.0 74.0
0
5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (8.0395-8.2705 min, 23 scans) HM.D
Counts

x102 107.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 86.0
0.2
0.1 92.1 94.9
81.0 98.0 102.0 110.0 119.0 132.9
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
Component RT: 8.0886 EIC Peaks
Counts

Counts

x103 Component x103 107.0

7 107.0 92.0
6 92.0 5 106.0
5 106.0 4
4
3
3
2
2
1 1

0 0
8.1 8.15 8.2 8.25 8.1 8.15 8.2 8.25
Acquisition Time (min) Acquisition Time (min)

Page 523 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
9.2077 1H-Pyrrole, 1-butyl- 20510.9 83.9 589-33-3 C8H13N
Component RT: 9.2077
Counts

x102 80.0
0.9 123.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
1H-Pyrrole, 1-butyl- (NIST20.L)
Counts

x102 81.0
0.9
0.8
0.7
0.6
123.0
0.5
0.4
0.3
39.0 53.0
0.2 27.0 67.0
0.1 94.0
15.0 59.0 108.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (9.1692-9.3406 min, 16 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7 123.1
81.1
0.6
0.5
0.4
0.3
0.2
0.1 82.1 84.0 86.0 90.9 94.0 98.0 101.0 105.0 108.1
0
74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 124 126 128 130
Mass-to-Charge (m/z)
Component RT: 9.2077 EIC Peaks
Counts

Counts

x104 Component x103 80.0

80.0 123.0
0.8 3.5
123.0 81.0
0.7 3
0.6 81.0
2.5
0.5
2
0.4
0.3 1.5
0.2 1
0.1 0.5
0 0
9.2 9.25 9.3 9.2 9.25 9.3
Acquisition Time (min) Acquisition Time (min)

Page 524 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
10.5450 1,3-Dioxane, 5,5-difluoro- 359998.9 87.1 36301-44-7 C4H6F2O2
Component RT: 10.5450
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5 123.0
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
1,3-Dioxane, 5,5-difluoro- (NIST20.L)
Counts

x102 64.0
0.9
0.8
0.7
0.6
0.5 123.0
31.0
0.4
0.3
94.0
0.2
0.1 47.0
15.0 77.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (10.4986-10.6578 min, 16 scans) HM.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5 123.1
0.4
0.3
0.2
0.1
80.1 83.0 86.0 89.1 101.0 105.0 112.0 121.1 128.0 135.0 144.0
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
Component RT: 10.5450 EIC Peaks
Counts

Counts

x105 Component x104 94.0

94.0 6 123.0
1 123.0 93.0
5
0.8 93.0 95.0
4
0.6 95.0 92.0
3
92.0
0.4 2
0.2 1
0 0
10.5 10.55 10.6 10.5 10.55 10.6
Acquisition Time (min) Acquisition Time (min)

Page 525 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
11.4702 Pyrazinamide 1989239.9 96.7 98-96-4 C5H5N3O
Component RT: 11.4702
Counts

x102 80.0
0.9
0.8
0.7
0.6 123.0
0.5
0.4
0.3
0.2
0.1
94.0
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Pyrazinamide (NIST20.L)
Counts

x102 80.0
123.0
0.9
0.8
0.7 53.0
0.6
0.5
0.4
0.3 44.0
0.2
0.1
64.0 69.0 95.0 107.0
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (11.4127-11.6065 min, 19 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4 123.1
0.3
0.2
0.1
94.1
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175
Mass-to-Charge (m/z)
Component RT: 11.4702 EIC Peaks
Counts

Counts

x105 Component x105 80.0

80.0 123.0
6 3.5
123.0 81.0
5 3
81.0 124.0
4 2.5
124.0 2 94.0
3
94.0 1.5
2 1
1 0.5
0 0
11.5 11.6 11.45 11.5 11.55
Acquisition Time (min) Acquisition Time (min)

Page 526 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
12.6719 2-Ethenoxy-1,7,7- 54915.6 80.8 1000432-15-0 C12H20O
trimethylbicyclo(2.2.1)heptane
Component RT: 12.6719
Counts

x102 81.0
0.9
0.8
0.7
0.6
0.5
137.0
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
2-Ethenoxy-1,7,7-trimethylbicyclo(2.2.1)heptane (NIST20.L)
Counts

x102 81.0
0.9 137.0
0.8
0.7
0.6
0.5
0.4
0.3 69.0
0.2 43.0
0.1 55.0 93.0
29.0 109.0
121.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (12.6268-12.8392 min, 21 scans) HM.D
Counts

x102 81.1
0.9
0.8
0.7
0.6
0.5
0.4 137.1
0.3
0.2 94.0 123.0
0.1 84.9 91.1 98.0 101.9 105.0 109.1 112.1 117.9 128.0
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
Component RT: 12.6719 EIC Peaks
Counts

Counts

x104 Component x104 81.0

1.6 81.0 137.0

1.4 137.0 1 138.0
1.2 138.0 0.8
1
0.8 0.6
0.6 0.4
0.4
0.2
0.2
0 0
12.7 12.8 12.65 12.7 12.75 12.8
Acquisition Time (min) Acquisition Time (min)

Page 527 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
13.1341 6-Methyluracil 248286.7 93.8 626-48-2 C5H6N2O2
Component RT: 13.1341
Counts

x102 126.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 83.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
6-Methyluracil (NIST20.L)
Counts

x102 126.0
0.9
0.8
0.7 42.0
0.6
0.5 68.0
0.4
83.0
0.3
0.2
0.1 28.0 54.0
15.0 63.0 97.0 108.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (13.0265-13.2593 min, 23 scans) HM.D
Counts

x102 126.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 83.0
91.0 97.0 104.9 112.0 207.0
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 13.1341 EIC Peaks
Counts

Counts

x104 Component x104 126.0

5 126.0 127.0
4
127.0 83.0
4 3.5
83.0 3 84.0
3 84.0 2.5 128.0
128.0 2
2
1.5
1 1
0.5
0 0
13.1 13.2 13.1 13.15 13.2
Acquisition Time (min) Acquisition Time (min)

Page 528 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
13.9297 4-Formyl-2-nitrophenyl 4- 22303.7 71.1 349489-11-8 C15H11NO6
methoxybenzoate
Component RT: 13.9297
Counts

x102 135.1
0.9 92.1
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
4-Formyl-2-nitrophenyl 4-methoxybenzoate (NIST20.L)
Counts

x102 135.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 77.0
63.0 92.0
0.1 40.0 107.0
121.0 152.0 167.0 253.0 301.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (13.8850-14.0449 min, 16 scans) HM.D
Counts

x102 92.1 135.1

0.9
0.8
0.7
0.6 126.1
0.5
0.4
0.3
85.1
0.2 109.0
98.0 118.1
0.1 156.2 207.0
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 13.9297 EIC Peaks
Counts

Counts

x103 Component x103 135.1

135.1 3 92.1
6
92.1 134.1
5 2.5
134.1
4 2

3 1.5
2 1

1 0.5
0 0
13.95 14 14.05 13.95 14 14.05
Acquisition Time (min) Acquisition Time (min)

Page 529 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
14.4141 1,3-Benzoxazol-4-ol 16571.5 88.4 89590-22-7 C7H5NO2
Component RT: 14.4141
Counts

x102 135.0
0.9
0.8
0.7
0.6 107.0
0.5
0.4
0.3
0.2
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
1,3-Benzoxazol-4-ol (NIST20.L)
Counts

x102 135.0
0.9
0.8
0.7
0.6
0.5 52.0 79.0 106.0
0.4
0.3 39.0
0.2
0.1 61.0 76.0
44.0 56.0 68.0 118.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150
Mass-to-Charge (m/z)
+ Scan (14.3552-14.5346 min, 18 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4 107.1 135.1
0.3
0.2 126.0
94.0
0.1
207.0 267.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290
Mass-to-Charge (m/z)
Component RT: 14.4141 EIC Peaks
Counts

Counts

x103 Component x103 135.0

135.0 107.0
3
5 107.0 106.0
2.5
4 106.0
2
3 1.5
2 1
1 0.5
0 0
14.4 14.45 14.5 14.4 14.45 14.5
Acquisition Time (min) Acquisition Time (min)

Page 530 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
14.5690 Phosphoric acid, di-2-propenyl ester 36940.8 67.7 7748-09-6 C6H11O4P
Component RT: 14.5690
Counts

x102 80.0
0.9
0.8
0.7
0.6 137.0
0.5
0.4
0.3
0.2
0.1
94.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Phosphoric acid, di-2-propenyl ester (NIST20.L)
Counts

x102 41.0 57.0

0.9
0.8
0.7
0.6
137.0
0.5
0.4
0.3
99.0
0.2 80.0
0.1 27.0
47.0 65.0 91.0 107.0 122.0 178.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (14.5156-14.6763 min, 15 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6 137.1
0.5
0.4
0.3
0.2 126.0
0.1 94.0
84.0 102.0 109.1 114.0 122.9 130.8 165.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175
Mass-to-Charge (m/z)
Component RT: 14.5690 EIC Peaks
Counts

Counts

x104 Component x104 80.0

80.0 137.0
1.2 0.9
137.0 0.8 81.0
1 81.0 0.7 94.0
0.8 0.6
94.0
0.5
0.6 0.4
0.4 0.3
0.2
0.2 0.1
0 0
14.6 14.7 14.55 14.6 14.65
Acquisition Time (min) Acquisition Time (min)

Page 531 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
15.2154 4H-Pyran-4-one, 2,3-dihydro-3,5- 540363.5 96.6 28564-83-2 C6H8O4
dihydroxy-6-methyl-
Component RT: 15.2154
Counts

x102 144.1
0.9
0.8
0.7 101.0
0.6
0.5
0.4
0.3
0.2
0.1 115.0
85.0 98.0 126.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- (NIST20.L)
Counts

x102 43.0
0.9 144.0
0.8
101.0
0.7
0.6
0.5
0.4 72.0
0.3 55.0
0.2
0.1 29.0 115.0
39.0 58.0 85.0 126.0
19.0 50.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (15.1487-15.3507 min, 20 scans) HM.D
Counts

x102 144.1
0.9
0.8
0.7
0.6
101.0
0.5
0.4
0.3
0.2
0.1 115.0
80.1 85.0 91.1 94.0 96.9 105.0 111.0 119.2 126.0 137.0 152.1
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 15.2154 EIC Peaks
Counts

Counts

x105 Component x104 144.1

144.1 8 101.0
1.4 101.0 7 115.0
1.2 6
115.0 145.1
1 5
145.1 102.0
0.8 4
102.0
0.6 3
0.4 2
0.2 1
0 0
15.2 15.25 15.3 15.2 15.25 15.3
Acquisition Time (min) Acquisition Time (min)

Page 532 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
16.4053 1H-Pyrrole-2-carboxylic acid 44778.5 85.7 634-97-9 C5H5NO2
Component RT: 16.4053
Counts

x102 111.1
0.9 93.1
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
1H-Pyrrole-2-carboxylic acid (NIST20.L)
Counts

x102 111.0
0.9
0.8
0.7 93.0
0.6
0.5
0.4
0.3 65.0
0.2
0.1 41.0 45.0 55.0 82.0 88.0
62.0 69.0 77.0 97.0
0
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (16.3203-16.4717 min, 14 scans) HM.D
Counts

x102 81.0
0.9
0.8
0.7
0.6
0.5 147.1
0.4
0.3
0.2
0.1 93.1 111.0
85.1 89.0 100.0 105.0 117.1 125.9 129.9 135.0 142.0 150.2
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
Component RT: 16.4053 EIC Peaks
Counts

Counts

x103 Component x103 111.1

111.1 3 93.1
6
93.1 94.1
5 2.5
94.1 142.0
4 2
142.0
3 1.5
2 1
1 0.5
0 0
16.4 16.5 16.6 16.4 16.5 16.6
Acquisition Time (min) Acquisition Time (min)

Page 533 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
16.4517 1H-Pyrrole, 1-(2-furanylmethyl)- 165593.2 97.6 1438-94-4 C9H9NO
Component RT: 16.4517
Counts

x102 81.1
0.9
0.8
0.7 147.1
0.6
0.5
0.4
0.3
0.2
0.1 117.1
91.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
1H-Pyrrole, 1-(2-furanylmethyl)- (NIST20.L)
Counts

x102 81.0
0.9
0.8
0.7
0.6
0.5 147.0
0.4 53.0
0.3
0.2 27.0
0.1 39.0
59.0 67.0 74.0 91.0 117.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (16.4072-16.5648 min, 16 scans) HM.D
Counts

x102 81.0
0.9
0.8
0.7
0.6
0.5 147.1
0.4
0.3
0.2
0.1 93.1 111.1
85.0 100.9 105.0 117.1 126.0 130.0 137.0 144.1 150.2
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 16.4517 EIC Peaks
Counts

Counts

x104 Component x104 81.1

5 81.1 147.1
147.1 2.5 82.1
4
82.1 2 148.1
3 148.1 117.1
1.5
2 117.1
1
1 0.5

0 0
16.45 16.5 16.55 16.45 16.5 16.55
Acquisition Time (min) Acquisition Time (min)

Page 534 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
16.7985 S-Phenyl thiobenzoate oxime 91013.6 57.1 720-57-0 C13H11NOS
Component RT: 16.7985
Counts

x102 110.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 91.1 121.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
S-Phenyl thiobenzoate oxime (NIST20.L)
Counts

x102 110.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 121.0
0.2 77.0
0.1 39.0 66.0 84.0 229.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (16.9435-17.0341 min, 9 scans) HM.D
Counts

x102 110.1
0.9
0.8
0.7
0.6
0.5 91.0 107.1
81.0
0.4 105.1
0.3
0.2 121.1
85.0 94.0 126.0 144.0 150.1
0.1 89.1 101.1 117.0 131.1 134.9
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 16.7985 EIC Peaks
Counts

Counts

x104 Component x103 110.1

0.9 110.1 6 107.1
0.8 107.1 91.1
0.7 5
0.6 91.1 121.0
4
0.5 105.0 105.0
0.4 3
121.0
0.3 2
0.2
0.1 1
0 0
16.8 16.9 17 16.8 16.9 17
Acquisition Time (min) Acquisition Time (min)

Page 535 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
16.9828 Ethanol, 2-methoxyphenyl- 10360.2 78.0 72403-22-6 C9H12O2
Component RT: 16.9828
Counts

x102 107.1
0.9
0.8
0.7 91.1
0.6
0.5
0.4 121.0
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Ethanol, 2-methoxyphenyl- (NIST20.L)
Counts

x102 107.0
0.9
0.8
0.7
0.6
121.0
0.5 79.0
0.4
0.3
0.2
51.0 91.0 152.0
0.1
15.0 29.0 39.0 45.0 59.0 65.0 74.0 135.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (16.9435-17.0341 min, 9 scans) HM.D
Counts

x102 110.1
0.9
0.8
0.7
0.6
0.5 91.0 107.1
81.0
0.4 105.1
0.3
0.2 121.1
85.0 94.0 126.0 144.0 150.1
0.1 89.1 101.1 117.0 131.1 134.9
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 16.9828 EIC Peaks
Counts

Counts

x103 Component x103 107.1

107.1 1.4 91.1
3 91.1 1.2 121.0
2.5 105.0 1 105.0
2 121.0 0.8
1.5 0.6
1 0.4
0.5 0.2
0 0
16.95 17 17.05 16.95 17 17.05
Acquisition Time (min) Acquisition Time (min)

Page 536 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.2987 8-Azaxanthine 22159.1 76.2 1468-26-4 C4H3N5O2
Component RT: 17.2987
Counts

x102 82.0
0.9
0.8 110.0 153.0
0.7
0.6
0.5
0.4
0.3 139.0
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
8-Azaxanthine (NIST20.L)
Counts

x102 110.0
0.9
0.8
0.7 153.0
0.6
0.5 53.0
0.4
0.3
0.2 43.0
0.1 67.0 82.0 125.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (17.2592-17.3589 min, 9 scans) HM.D
Counts

x102 85.0 153.1

0.9
0.8
82.1 110.0
0.7
0.6
0.5 80.1
0.4
0.3
92.0 139.1
0.2 98.1 122.9
134.9 143.9
0.1 105.1 114.9 127.9
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160
Mass-to-Charge (m/z)
Component RT: 17.2987 EIC Peaks
Counts

Counts

x104 Component x103 82.0

82.0 153.0
0.9 3
0.8 153.0 110.0
0.7 2.5
110.0 80.0
0.6 2
0.5 139.0 139.0
1.5
0.4 80.0
0.3 1
0.2
0.5
0.1
0 0
17.3 17.35 17.4 17.28 17.3 17.32 17.34
Acquisition Time (min) Acquisition Time (min)

Page 537 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.4016 Benzaldehyde, 3-methyl- 110514.0 77.7 620-23-5 C8H8O
Component RT: 17.4016
Counts

x102 120.1
0.9
0.8
0.7
0.6
0.5 91.1
0.4
0.3
0.2 128.0
0.1 97.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
Benzaldehyde, 3-methyl- (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6 119.0
0.5
0.4
0.3 65.0
0.2 39.0
51.0 63.0
0.1 41.0 45.0 89.0
27.0 77.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130
Mass-to-Charge (m/z)
+ Scan (17.3419-17.7788 min, 43 scans) HM.D
Counts

x102 120.0
0.9
0.8
0.7
0.6
0.5 91.1
0.4
0.3 110.0
0.2 81.0 85.0 97.0
128.1
0.1 88.9 101.1 107.0 150.0
114.1 139.0 144.0 161.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
Component RT: 17.4016 EIC Peaks
Counts

Counts

x104 Component x103 120.1

120.1 91.1
1 5
91.1 97.0
0.8 119.0 4 128.0
0.6 128.0 3 119.0
97.0
0.4 2

0.2 1

0 0
17.4 17.6 17.8 17.4 17.5 17.6 17.7 17.8
Acquisition Time (min) Acquisition Time (min)

Page 538 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.6815 1H-Pyrazole, 4,5-dihydro-3-methyl-1- 22530.9 79.8 26964-49-8 C7H14N2
propyl-
Component RT: 17.6815
Counts

x102 97.0
0.9
0.8
0.7
0.6
0.5 126.1
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
1H-Pyrazole, 4,5-dihydro-3-methyl-1-propyl- (NIST20.L)
Counts

x102 97.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
69.0 126.0
0.2
0.1 27.0 41.0 56.0 83.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (17.6462-17.8174 min, 17 scans) HM.D
Counts

x102 120.1
0.9
0.8 91.1
0.7
0.6 126.0
97.0
0.5
0.4 81.0
0.3 84.0 94.0 110.0
104.9 123.0
0.2 101.0 113.0 117.0 144.0
0.1 89.1 102.9 127.9
134.9
0
75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
Component RT: 17.6815 EIC Peaks
Counts

Counts

x103 Component x103 97.0

97.0 126.1
2.5 1.4
126.1 144.1
2 144.1 1.2
1
1.5
0.8
1 0.6
0.4
0.5
0.2
0 0
17.7 17.8 17.7 17.8
Acquisition Time (min) Acquisition Time (min)

Page 539 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
17.9241 1H-Pyrrole-2-acetic acid, 1-methyl-, 66271.2 94.3 51856-79-2 C8H11NO2
methyl ester
Component RT: 17.9241
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
153.1
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 153.0
0.2
0.1 42.0 53.0
47.0 59.0 65.0 78.0 108.0 124.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170
Mass-to-Charge (m/z)
+ Scan (17.8739-18.1728 min, 29 scans) HM.D
Counts

x102 103.1
94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 153.1
0.1 84.1 90.1
110.0 120.1 126.0 143.9 159.1 191.1
0
65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205
Mass-to-Charge (m/z)
Component RT: 17.9241 EIC Peaks
Counts

Counts

x104 Component x104 94.1

94.1 1.4 153.1
1.8
1.6 153.1 1.2 93.1
1.4 93.1 1 95.1
1.2
1 95.1 0.8
0.8 0.6
0.6 0.4
0.4
0.2 0.2
0 0
17.9 18 18.1 17.9 18 18.1
Acquisition Time (min) Acquisition Time (min)

Page 540 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.1026 1,2,3-Propanetriol, 1-acetate 132326.2 90.7 106-61-6 C5H10O4
Component RT: 18.1026
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 86.090.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
1,2,3-Propanetriol, 1-acetate (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 103.0
0.2
0.1
15.0 31.0 57.061.0 74.0 86.0 116.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (18.0426-18.2889 min, 25 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 94.1
0.1 84.1 90.1 110.0 139.1
96.9 120.0 126.1 147.1 153.0 158.9 191.1
0
65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205
Mass-to-Charge (m/z)
Component RT: 18.1026 EIC Peaks
Counts

Counts

x104 Component x104 103.0

103.0 2.25 104.0
2.5
104.0 2 90.0
2 90.0 1.75 86.0
1.5
1.5 86.0 1.25 101.0
101.0 1
1
0.75
0.5 0.5
0.25
0 0
18.1 18.2 18.1 18.2
Acquisition Time (min) Acquisition Time (min)

Page 541 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.7252 3-Buten-2-one, 4-(1H-pyrrol-2-yl)-, (E)- 46789.3 81.6 2433-57-0 C8H9NO
Component RT: 18.7252
Counts

x102 91.0
0.9
0.8 135.0
0.7
0.6
0.5 120.0
0.4
0.3
0.2
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
3-Buten-2-one, 4-(1H-pyrrol-2-yl)-, (E)- (NIST20.L)
Counts

x102 120.0 135.0

92.0
0.9
0.8
0.7
0.6
0.5
0.4 65.0
0.3
0.2 43.0
51.0 63.0 78.0
0.1 39.0 106.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145
Mass-to-Charge (m/z)
+ Scan (18.6901-18.7786 min, 9 scans) HM.D
Counts

x102 119.1
0.9
0.8
0.7
0.6
0.5
0.4 110.0
102.1
0.3 91.0
0.2 84.0 135.1
0.1 94.2 115.0 122.9 128.9 144.0 175.1
150.8
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190
Mass-to-Charge (m/z)
Component RT: 18.7252 EIC Peaks
Counts

Counts

x103 Component x103 91.0

91.0 135.0
3.5 1.4
92.0 1.2 92.0
3
2.5 135.0 1 120.0
2 120.0 0.8
1.5 0.6
1 0.4
0.5 0.2
0 0
18.8 19 19.2 18.8 19 19.2
Acquisition Time (min) Acquisition Time (min)

Page 542 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
18.9000 m-Toluic acid, 2-ethylcyclohexyl ester 393904.0 73.9 1000293-33-2 C16H22O2
Component RT: 18.9000
Counts

x102 119.0
0.9 110.0
0.8
0.7
0.6
0.5
0.4
102.0
0.3 91.0
0.2 81.0
0.1
87.0 135.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
m-Toluic acid, 2-ethylcyclohexyl ester (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7 110.0
0.6
0.5
81.0 91.0
0.4
0.3
0.2 41.0
55.0 65.0 137.0
0.1 29.0 95.0
60.0 105.0 127.0 147.0 161.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (18.5032-19.3806 min, 87 scans) HM.D
Counts

x102 126.0
0.9
144.1
0.8
0.7
0.6 110.0
101.0
0.5 119.1
0.4
0.3
0.2 84.0
87.091.0 95.1 114.0
0.1 161.1
123.0 130.1 152.0 175.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195
Mass-to-Charge (m/z)
Component RT: 18.9000 EIC Peaks
Counts

Counts

x104 Component x104 110.0

119.0 119.0
2 0.9
1.75 110.0 0.8 81.0
1.5 102.0 0.7 102.0
1.25 0.6
91.0 91.0
1 0.5
81.0 0.4
0.75
0.3
0.5
0.2
0.25 0.1
0
18.6 18.8 19 19.2 18.6 18.8 19 19.2
Acquisition Time (min) Acquisition Time (min)

Page 543 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.0689 1,3-Dioxolane, 2-ethenyl-2,4-dimethyl-, 154682.0 82.3 55683-34-6 C7H12O2
trans-
Component RT: 19.0689
Counts

x102 101.0
0.9
0.8
0.7
0.6
0.5
0.4 113.1
0.3
0.2
0.1 85.0 129.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
1,3-Dioxolane, 2-ethenyl-2,4-dimethyl-, trans- (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7 55.0
0.6
0.5
0.4 27.0
0.3 101.0 113.0
0.2 15.0
0.1 71.0 83.0
18.0 61.0 97.0 127.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (18.9011-19.1867 min, 29 scans) HM.D
Counts

x102 126.0
144.1
0.9
0.8
0.7
0.6 101.0
0.5
0.4 110.0
0.3
0.2 84.0 119.1
114.0
0.1 91.0 95.1 161.1
137.0 152.0 174.9 182.2
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195
Mass-to-Charge (m/z)
Component RT: 19.0689 EIC Peaks
Counts

Counts

x104 Component x104 101.0

101.0 113.1
2.25
2 113.1 1 85.0
1.75 129.0 83.1
1.5 0.8
85.0 129.0
1.25 0.6
1 83.1
0.75 0.4
0.5 0.2
0.25
0 0
19 19.1 19 19.1
Acquisition Time (min) Acquisition Time (min)

Page 544 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.0735 l-Norvaline, N-ethoxycarbonyl-, octyl 192307.0 82.7 1000320-70-5 C16H31NO4
ester
Component RT: 19.0735
Counts

x102 144.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 127.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
l-Norvaline, N-ethoxycarbonyl-, octyl ester (NIST20.L)
Counts

x102 144.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 29.0 43.0 55.0 72.0 100.0 116.0 129.0 171.0 190.0 258.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
+ Scan (18.9113-19.2071 min, 30 scans) HM.D
Counts

x102 126.0
144.1
0.9
0.8
0.7
0.6 101.0
0.5
0.4
0.3 110.0
0.2 84.0 119.0
0.1 91.0 95.1 161.1
137.0 152.0 175.0 182.2
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195
Mass-to-Charge (m/z)
Component RT: 19.0735 EIC Peaks
Counts

Counts

x104 Component x104 144.1

144.1 127.0
3 2.5
145.1 145.1
2.5 2
127.0 116.0
2 1.5
116.0
1.5
1
1
0.5 0.5

0 0
19 19.1 19 19.1
Acquisition Time (min) Acquisition Time (min)

Page 545 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.0738 4H-Pyran-4-one, 2,3-dihydro-3,5- 642154.8 68.0 28564-83-2 C6H8O4
dihydroxy-6-methyl-
Component RT: 19.0738
Counts

x102 144.0
0.9 126.0
0.8
0.7
0.6
0.5 101.0
0.4
0.3
84.0 114.0
0.2
0.1 95.0 161.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- (NIST20.L)
Counts

x102 43.0
0.9 144.0
0.8
101.0
0.7
0.6
0.5
0.4 72.0
0.3 55.0
0.2
0.1 29.0 115.0
39.0 58.0 85.0 126.0
19.0 50.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (18.9113-19.2071 min, 30 scans) HM.D
Counts

x102 126.0
144.1
0.9
0.8
0.7
0.6 101.0
0.5
0.4
0.3 110.0
0.2 84.0 119.0
0.1 91.0 95.1 161.1
137.0 152.0 175.0 182.2
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195
Mass-to-Charge (m/z)
Component RT: 19.0738 EIC Peaks
Counts

Counts

x105 Component x104 144.0

144.0 126.0
0.9 2.5
0.8 126.0 101.0
0.7 2
101.0 114.0
0.6
0.5 114.0 1.5 84.0
0.4 84.0
1
0.3
0.2 0.5
0.1
0 0
19 19.1 19.2 19.3 19 19.1 19.2 19.3
Acquisition Time (min) Acquisition Time (min)

Page 546 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.1045 4-Pyridazinamine 21265.6 64.2 20744-39-2 C4H5N3
Component RT: 19.1045
Counts

x102 95.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105
Mass-to-Charge (m/z)
4-Pyridazinamine (NIST20.L)
Counts

x102 95.0
0.9
0.8
0.7
0.6 41.0
0.5
0.4
0.3
0.2
28.0
0.1 43.0 51.0 66.0
33.0 57.0 61.0 88.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105
Mass-to-Charge (m/z)
+ Scan (19.0648-19.1765 min, 11 scans) HM.D
Counts

x102 126.0
0.9 144.0
0.8
101.0
0.7
0.6
0.5
0.4
0.3 110.0
84.0 95.1 114.0
0.2
87.0 161.1
0.1 91.1 98.0 137.0 152.0 175.0 182.2
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195
Mass-to-Charge (m/z)
Component RT: 19.1045 EIC Peaks
Counts

Counts

x104 Component x103 95.0

95.0 6 161.0
0.8
0.7 161.0 5 96.0
0.6 96.0
4
0.5
0.4 3
0.3 2
0.2
0.1 1
0 0
19.1 19.15 19.1 19.15
Acquisition Time (min) Acquisition Time (min)

Page 547 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.4524 2-Amino-2-methylpropionic acid, 49399.6 66.3 207000-27-9 C7H16N2O
isopropylamide
Component RT: 19.4524
Counts

x102 144.1
0.9 87.1
0.8
0.7
0.6 97.0
0.5
0.4
0.3
0.2 94.1
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
2-Amino-2-methylpropionic acid, isopropylamide (NIST20.L)
Counts

x102 58.0
0.9
0.8
0.7 87.0 144.0
0.6
0.5
0.4
0.3
0.2 44.0 127.0
70.0
0.1 98.0
50.0 55.0 66.0 78.0 107.0 118.0 124.0 131.0 137.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
+ Scan (19.3704-19.6968 min, 33 scans) HM.D
Counts

x102 126.0
0.9
0.8
0.7
0.6 87.0
0.5 144.1
110.1
0.4
0.3 81.0
100.9
0.2 94.1 119.0
0.1 135.0 150.9 166.0 175.0 182.1 195.1 207.0
0
70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
Component RT: 19.4524 EIC Peaks
Counts

Counts

x104 Component x103 144.1

0.9 144.1 87.1

0.8 87.1 3 97.0
0.7 97.0 2.5 94.1
0.6
0.5 86.1 2 86.1
0.4 94.1 1.5
0.3
0.2 1
0.1 0.5
0
19.4 19.5 19.6 19.4 19.5 19.6
Acquisition Time (min) Acquisition Time (min)

Page 548 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.7332 Furan, 3-phenyl- 15690.5 70.1 13679-41-9 C10H8O
Component RT: 19.7332
Counts

x102 115.0
144.1
0.9
0.8
98.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
Furan, 3-phenyl- (NIST20.L)
Counts

x102 144.0
0.9
0.8 115.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1 39.0 63.0 89.0
51.0 72.0
0
25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155
Mass-to-Charge (m/z)
+ Scan (19.6968-19.8396 min, 15 scans) HM.D
Counts

x102 150.1
0.9
0.8 135.1
0.7
0.6
0.5
0.4 126.0
0.3
110.1 144.0
0.2 84.0 91.0
98.1
0.1 166.0 252.9
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 19.7332 EIC Peaks
Counts

Counts

x103 Component x103 115.0

115.0 144.1
4 2
144.1 1.8 98.0
3.5
98.0 1.6
3
1.4
2.5
2 1.2
1.5 1
0.8
1
0.6
0.5
0.4
0
19.7 19.75 19.8 19.7 19.75 19.8
Acquisition Time (min) Acquisition Time (min)

Page 549 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
19.7917 2-Methoxy-4-vinylphenol 79823.9 96.0 7786-61-0 C9H10O2
Component RT: 19.7917
Counts

x102 150.1
0.9
0.8 135.1
0.7
0.6
0.5
0.4
107.1
0.3
0.2
0.1 91.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
2-Methoxy-4-vinylphenol (NIST20.L)
Counts

x102 150.0
0.9
0.8
0.7 135.0
0.6
0.5
0.4 107.0
77.0
0.3
0.2
39.0 51.0 63.0
0.1 15.0 27.0 89.0
42.0 69.0 118.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (19.7497-19.9723 min, 22 scans) HM.D
Counts

x102 150.1
0.9
0.8 135.1
0.7
0.6
0.5
0.4
110.0 126.0
0.3 84.1
0.2 91.0
0.1 119.0
158.8 252.9 340.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 19.7917 EIC Peaks
Counts

Counts

x104 Component x103 150.1

1.8 150.1 135.1
1.6 7
135.1 107.1
1.4 6
107.1 91.1
1.2 5
1 151.1 151.1
4
0.8 91.1 3
0.6
0.4 2
0.2 1
0 0
19.8 19.9 19.8 19.85 19.9 19.95
Acquisition Time (min) Acquisition Time (min)

Page 550 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.1525 3-(1H-Pyrrol-3-yl)propionic acid, methyl 531943.8 77.4 150985-69-6 C8H11NO2
ester
Component RT: 20.1525
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4 153.0
0.3
0.2
0.1
94.0 107.0 124.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
3-(1H-Pyrrol-3-yl)propionic acid, methyl ester (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4 94.0 153.0
0.3
0.2
0.1 28.0 39.0 53.0 67.0 122.0
47.0 59.0 110.0 138.0 149.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (20.0961-20.2273 min, 13 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4 153.1
0.3
0.2
0.1
85.0 94.0 107.1 117.0 126.0 135.1 143.9 167.2
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.1525 EIC Peaks
Counts

Counts

x105 Component x105 80.0

80.0 153.0
2.25 1.4
2 153.0 81.0
1.2
1.75 81.0 154.0
1
1.5
154.0 0.8 107.0
1.25
1 107.0 0.6
0.75 0.4
0.5
0.25 0.2
0 0
20.15 20.2 20.15 20.2
Acquisition Time (min) Acquisition Time (min)

Page 551 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.7086 2,5-Dimethyl-1H-indol-6-amine 47371.4 67.2 1000410-59-3 C10H12N2
Component RT: 20.7086
Counts

x102 80.1
0.9
0.8
160.1
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
2,5-Dimethyl-1H-indol-6-amine (NIST20.L)
Counts

x102 160.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
41.0
0.2
0.1 51.0 63.0 80.0 117.0 130.0 145.0
72.0 89.0 103.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (20.6770-20.8167 min, 13 scans) HM.D
Counts

x102 80.1
0.9
0.8 160.1
0.7
0.6
0.5
93.1
0.4
0.3 149.1
0.2 126.0
110.1
0.1 135.0 143.9 196.2
169.0 182.1 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.7086 EIC Peaks
Counts

Counts

x104 Component x104 80.1

2.25 80.1 1.2 160.1

2 160.1 159.0
1
1.75 159.0 161.1
1.5 0.8
1.25 161.1
0.6
1
0.75 0.4
0.5
0.2
0.25
0 0
20.7 20.75 20.7 20.75 20.8
Acquisition Time (min) Acquisition Time (min)

Page 552 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.8606 2-Indolinone, 1-methyl- 5050.1 81.9 61-70-1 C9H9NO
Component RT: 20.8606
Counts

x102 147.1
0.9 118.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2 91.1
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
2-Indolinone, 1-methyl- (NIST20.L)
Counts

x102 118.0
0.9
0.8 147.0
0.7
0.6
0.5
0.4
0.3
0.2 15.0 51.0 91.0
28.0 39.0 63.0 78.0
0.1 104.0 132.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (20.8357-20.9109 min, 8 scans) HM.D
Counts

x102 122.1
0.9 83.0
0.8
0.7
0.6 106.0
0.5 94.0
147.0
0.4
0.3
0.2 135.2
180.1 252.9
0.1 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 20.8606 EIC Peaks
Counts

Counts

x103 Component x103 147.1

147.1 118.0
2
118.0 1 91.1
1.5 91.1
0.8
1 0.6

0.5 0.4

0 0.2
0
20.84 20.86 20.88 20.9 20.84 20.86 20.88 20.9
Acquisition Time (min) Acquisition Time (min)

Page 553 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
20.9575 N-(2-pyrrolidinylcarbonyl)leucine, 2TMS 24176.3 75.1 1000478-90-2 C17H36N2O3Si2
derivative
Component RT: 20.9575
Counts

x102 142.0
0.9
0.8
0.7
0.6 129.0
0.5
0.4
0.3
0.2
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
N-(2-pyrrolidinylcarbonyl)leucine, 2TMS derivative (NIST20.L)
Counts

x102 142.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 73.0
0.2
0.1 129.0
27.0 45.0 59.0 100.0 158.0 179.0 197.0 232.0 255.0 288.0 315.0 357.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
+ Scan (20.9153-21.0945 min, 18 scans) HM.D
Counts

x102 80.1 122.1

0.9 142.0
0.8
0.7
0.6 110.0 130.1
0.5 91.0
101.0
0.4
0.3 159.0
116.9 179.1
0.2
153.0 191.0
0.1 167.1 206.0 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 20.9575 EIC Peaks
Counts

Counts

x103 Component x103 142.0

7 142.0 3.5 129.0
6 129.0 3 143.0
5 143.0 2.5 144.0
4 144.0 2
3 1.5
2 1
1 0.5
0
20.95 21 21.05 20.95 21 21.05
Acquisition Time (min) Acquisition Time (min)

Page 554 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.1275 Phenylphosphoric acid 590844.0 81.1 701-64-4 C6H7O4P
Component RT: 21.1275
Counts

x102 94.1
0.9
0.8
0.7
0.6 174.1
0.5
0.4
0.3
0.2
0.1 106.1 117.1
81.1 131.0 157.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Phenylphosphoric acid (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
39.0 66.0
0.2 174.0
0.1 51.0 77.0 158.0
18.0 27.0 109.0 119.0 131.0 140.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.0945-21.2475 min, 16 scans) HM.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5 174.1
0.4
0.3
0.2
0.1 80.1
106.1 130.0 157.1 253.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.1275 EIC Peaks
Counts

Counts

x105 Component x105 94.1

94.1 174.1
3 1.6
174.1 1.4 95.1
2.5
175.1 1.2 175.1
2 1
95.1 93.1
1.5 0.8
93.1
0.6
1
0.4
0.5 0.2
0 0
21.15 21.2 21.15 21.2
Acquisition Time (min) Acquisition Time (min)

Page 555 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.3840 Benzene, 1-(bromomethyl)-3-nitro- 51133.5 86.2 3958-57-4 C7H6BrNO2
Component RT: 21.3840
Counts

x102 136.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 89.1
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
Benzene, 1-(bromomethyl)-3-nitro- (NIST20.L)
Counts

x102 136.0
0.9
0.8
0.7
0.6
0.5 90.0
0.4
0.3
0.2 63.0
0.1 30.0 39.0 51.0 78.0 171.0 217.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (21.3522-21.5026 min, 15 scans) HM.D
Counts

x102 86.0
0.9
0.8
0.7
0.6 121.1
171.1
0.5
0.4
0.3
0.2 110.0
152.1
0.1
195.2 252.9 331.0 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.3840 EIC Peaks
Counts

Counts

x104 Component x104 136.0

2 136.0 1.4 89.1

1.75 89.1 1.2 90.0
1.5 90.0 1 137.1
1.25 137.1 0.8
1
0.6
0.75
0.5 0.4
0.25 0.2
0 0
21.35 21.4 21.45 21.4 21.45
Acquisition Time (min) Acquisition Time (min)

Page 556 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.4547 Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, 27090.8 83.5 25471-69-6 C8H11NO2
hexahydro-,
(2a.alpha.,7a.alpha.,7b.alpha.)-
Component RT: 21.4547
Counts

x102 82.0
0.9
0.8
152.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, hexahydro-, (2a.alpha.,7a.alpha.,7b.alpha.)- (NIST20.L)
Counts

x102 82.0
0.9
0.8
0.7
0.6
0.5
0.4 153.0
0.3 41.0
28.0
0.2
55.0
0.1 69.0 106.0 125.0 133.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (21.4118-21.6148 min, 20 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6 171.1
0.5
0.4 163.0
94.0
0.3
0.2 118.0 136.0
0.1 186.1
252.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.4547 EIC Peaks
Counts

Counts

x103 Component x103 82.0

82.0 152.0
6 152.0 3 177.0
5 153.0 2.5 153.0
4 177.0 2
3 1.5
2 1
1 0.5
0 0
21.45 21.5 21.55 21.45 21.5 21.55 21.6
Acquisition Time (min) Acquisition Time (min)

Page 557 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.4996 But-3-yn-1-ylidene(2-phenylethyl)amine 70084.2 80.8 1000486-93-7 C12H13N
(isomer 2)
Component RT: 21.4996
Counts

x102 80.1
0.9
0.8
0.7
171.1
0.6
0.5
0.4
0.3 86.1
0.2 104.1
91.1
0.1 134.1 161.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
But-3-yn-1-ylidene(2-phenylethyl)amine (isomer 2) (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4 171.0
0.3
0.2 53.0
91.0 104.0
0.1 39.0 65.0 77.0
26.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.4656-21.5740 min, 11 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6 171.1
0.5 86.1
0.4
0.3
0.2 94.0
118.0
0.1 132.0 147.0 161.1 186.1
204.0 253.0 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.4996 EIC Peaks
Counts

Counts

x104 Component x104 80.1

3.5 80.1 1.4 171.1
3 171.1 1.2 86.1
2.5 86.1 1 91.1
2 104.1 0.8 104.1
1.5 91.1 0.6
1 0.4
0.5 0.2
0 0
21.4 21.5 21.6 21.5 21.55
Acquisition Time (min) Acquisition Time (min)

Page 558 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5033 But-3-yn-1-ylidene(2-phenylethyl)amine 114737.5 62.2 1000486-93-6 C12H13N
(isomer 1)
Component RT: 21.5033
Counts

x102 80.0
0.9 86.0 171.0
0.8
0.7
0.6
0.5
0.4 118.0
0.3 104.0 147.0
0.2 91.0
134.0 161.0 177.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
But-3-yn-1-ylidene(2-phenylethyl)amine (isomer 1) (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4 171.0
0.3
53.0
0.2
104.0
0.1 39.0 65.0 91.0
28.0 85.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.4656-21.5740 min, 11 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6 171.1
0.5 86.1
0.4
0.3
0.2 94.0
118.0
0.1 132.0 147.0 161.1 186.1
204.0 253.0 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.5033 EIC Peaks
Counts

Counts

x104 Component x104 80.0

80.0 1.4 171.0
86.0 1.2 86.0
4
171.0 1 118.0
3
118.0 0.8 85.0
2 85.0 0.6
0.4
1
0.2
0 0
21.4 21.5 21.6 21.5 21.55
Acquisition Time (min) Acquisition Time (min)

Page 559 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5158 2H-1-Benzopyran-2-one, 7-amino-4- 39558.1 62.6 26093-31-2 C10H9NO2
methyl-
Component RT: 21.5158
Counts

x102 118.0
0.9
0.8
0.7 147.0
0.6 186.0
0.5
0.4 175.0
106.0
0.3
0.2
0.1 101.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
2H-1-Benzopyran-2-one, 7-amino-4-methyl- (NIST20.L)
Counts

x102 175.0
0.9
147.0
0.8
0.7
0.6
0.5
0.4
0.3 119.0
0.2
0.1 39.0 51.0 58.0 65.0 73.0 91.0
15.0 28.0 104.0 130.0 160.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.4924-21.5536 min, 7 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7 171.1
0.6
0.5 86.0
0.4
0.3
94.0
0.2 118.0
147.0
0.1 161.0 186.1
203.9 253.0 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.5158 EIC Peaks
Counts

Counts

x104 Component x103 118.0

118.0 4.5 147.0
1.6 4
147.0 186.0
1.4 3.5
1.2 186.0 177.0
3
1 175.0 2.5 175.0
0.8 177.0 2
0.6 1.5
0.4 1
0.2 0.5
0 0
21.5 21.55 21.5 21.52 21.54 21.56
Acquisition Time (min) Acquisition Time (min)

Page 560 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5666 1,4-Dihydrobenzo[e][1,2,4]triazepin-5- 6093.8 66.8 57711-25-8 C8H7N3O
one
Component RT: 21.5666
Counts

x102 161.0
0.9
0.8
0.7
0.6 80.0 132.0
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
1,4-Dihydrobenzo[e][1,2,4]triazepin-5-one (NIST20.L)
Counts

x102 132.0
161.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 77.0
0.2 43.0 50.0
104.0
90.0
0.1 28.0 39.0 57.0 63.0 69.0 83.0 97.0 119.0 146.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (21.5434-21.6339 min, 9 scans) HM.D
Counts

x102 94.0 163.0

0.9
0.8
0.7
86.1
0.6
0.5
0.4
0.3 110.1 126.0
81.1 151.0
0.2 101.0 120.9 132.0
0.1 177.1 194.0
253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.5666 EIC Peaks
Counts

Counts

x103 Component x103 80.0

161.0 161.0
2.25
3 80.0 132.0
2
2.5 132.0 1.75
2 1.5
1.25
1.5 1
1 0.75
0.5
0.5 0.25
0 0
21.56 21.58 21.6 21.56 21.58 21.6
Acquisition Time (min) Acquisition Time (min)

Page 561 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.5936 2,3,4,5-Tetrafluorobenzyl alcohol, 2- 20625.2 68.0 1000375-29-9 C11H12F4O
methylpropyl ether
Component RT: 21.5936
Counts

x102 163.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 194.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
2,3,4,5-Tetrafluorobenzyl alcohol, 2-methylpropyl ether (NIST20.L)
Counts

x102 163.0
0.9
0.8
0.7
0.6
0.5
0.4 43.0
0.3
0.2
0.1 73.0 143.0
15.0 29.0 57.0 87.0 99.0 113.0 125.0 177.0 193.0 236.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (21.5653-21.6454 min, 8 scans) HM.D
Counts

x102 94.0
0.9 163.0
0.8
0.7
0.6
0.5
0.4 86.1
0.3
0.2 80.0 126.0 151.0
107.0
0.1 194.0
177.1 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.5936 EIC Peaks
Counts

Counts

x104 Component x104 163.0

163.0 164.0
1.2 1
194.0 194.0
1
164.0 0.8
0.8
0.6
0.6
0.4
0.4
0.2 0.2

0 0
21.6 21.62 21.6 21.62
Acquisition Time (min) Acquisition Time (min)

Page 562 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7233 2-(3-Cyclopropyl-2-methyldiaziridin-1- 34125.6 68.6 1000487-01-5 C7H12N2O
yl)acetaldehyde
Component RT: 21.7233
Counts

x102 83.1
0.9
0.8
0.7
0.6
97.0
0.5
0.4
0.3 111.1
0.2 140.1
91.1
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
2-(3-Cyclopropyl-2-methyldiaziridin-1-yl)acetaldehyde (NIST20.L)
Counts

x102 42.0
0.9 27.0
0.8 15.0
0.7 55.0
0.6
0.5
0.4
0.3 70.0 82.0
0.2 111.0
97.0 140.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (21.6862-21.7576 min, 8 scans) HM.D
Counts

x102 84.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 97.1 121.0 138.1
0.2 108.2
0.1 161.0
188.2
253.0 331.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.7233 EIC Peaks
Counts

Counts

x104 Component x103 83.1

1.4 83.1 82.1
1.2 97.0 6 97.0
1 161.1 5 161.1
0.8 82.1 4 111.1
0.6 111.1 3
0.4 2
0.2 1
0
21.7 21.75 21.8 21.7 21.75
Acquisition Time (min) Acquisition Time (min)

Page 563 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7638 4-Dichloromethyl-5,6-epoxy-2-methoxy- 5359.6 64.3 1000101-15-0 C9H10Cl2O3
4-methyl-2-cyclohexenone
Component RT: 21.7638
Counts

x102 153.1
0.9
0.8 125.1
0.7
0.6
0.5
0.4
0.3
0.2 177.1
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
4-Dichloromethyl-5,6-epoxy-2-methoxy-4-methyl-2-cyclohexenone (NIST20.L)
Counts

x102 153.0
0.9
0.8
0.7
0.6
0.5 125.0
0.4
0.3 40.0
0.2 53.0 65.0 82.0
0.1 77.0 87.0 97.0 110.0 137.0
59.0 236.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (21.7372-21.7985 min, 7 scans) HM.D
Counts

x102 121.0 138.0

0.9
0.8
0.7
0.6
0.5 93.0
0.4
0.3 84.1
0.2
0.1 110.0 153.0 184.0 207.0 252.8 331.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.7638 EIC Peaks
Counts

Counts

x103 Component x103 153.1

153.1 1.6 125.1
2.5 125.1 1.4 177.1
2 177.1 1.2
1
1.5 0.8
1 0.6
0.4
0.5
0.2
0 0
21.76 21.78 21.76 21.78
Acquisition Time (min) Acquisition Time (min)

Page 564 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.7881 Benzoic acid, 3-hydroxy- 237633.1 96.3 99-06-9 C7H6O3
Component RT: 21.7881
Counts

x102 138.0
121.0
0.9
0.8
0.7
0.6
0.5
0.4 93.0
0.3
0.2
0.1
80.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Benzoic acid, 3-hydroxy- (NIST20.L)
Counts

x102 138.0
0.9 121.0
0.8
0.7
0.6
0.5
0.4 93.0
0.3
65.0
0.2 39.0
0.1
18.0 27.0 46.0 53.0 69.0 74.0 81.0 110.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (21.7426-21.9107 min, 17 scans) HM.D
Counts

x102 121.0 138.0

0.9
0.8
0.7
0.6
0.5 93.0
0.4
0.3
83.1 175.1
0.2 103.1
0.1 148.1
193.1 252.8 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.7881 EIC Peaks
Counts

Counts

x104 Component x104 138.0

138.0 3 121.0
7
6 121.0 2.5 93.0
5 93.0 139.0
2
4 139.0 122.0
1.5
3 122.0
2 1

1 0.5
0
21.75 21.8 21.85 21.9 21.8 21.85 21.9
Acquisition Time (min) Acquisition Time (min)

Page 565 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.8154 Benzeneacetic acid, 3,4-dihydroxy- 11531.9 68.7 102-32-9 C8H8O4
Component RT: 21.8154
Counts

x102 123.1
0.9
0.8
0.7
0.6
0.5
149.1
0.4 168.0
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Benzeneacetic acid, 3,4-dihydroxy- (NIST20.L)
Counts

x102 123.0
0.9
0.8
0.7
0.6
0.5
0.4 168.0
0.3
0.2 77.0
0.1 51.0
18.0 27.0 39.0 65.0 94.0 105.0 150.0
139.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.7883-21.8699 min, 9 scans) HM.D
Counts

x102 138.0
0.9
0.8
0.7
0.6 121.0
0.5
0.4
0.3 93.0
0.2
84.1
0.1 103.1 149.0 159.0 168.1 182.0 195.1 207.0 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 21.8154 EIC Peaks
Counts

Counts

x103 Component x103 123.1

123.1 149.1
5 3
149.1 168.0
4 168.0 2.5

3 2
1.5
2
1
1 0.5
0 0
21.8 21.85 21.8 21.82 21.84 21.86
Acquisition Time (min) Acquisition Time (min)

Page 566 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.8969 2-Ethyl-3-methyl-6,7-dihydro-5H- 41253.9 76.8 124790-38-1 C11H16N2
cyclopenta[b]pyridine-4-amine
Component RT: 21.8969
Counts

x102 175.1
0.9
0.8
0.7
0.6
0.5
0.4 148.1
0.3 161.1
0.2 133.1
0.1 91.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
2-Ethyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-4-amine (NIST20.L)
Counts

x102 175.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
147.0
0.2
0.1 39.0
54.0 65.0 73.0 80.0 161.0
34.0 83.0 91.0 106.0 118.0 132.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (21.8650-21.9311 min, 7 scans) HM.D
Counts

x102 175.1
0.9 103.1
0.8 121.0
0.7
0.6
83.1
0.5
0.4 138.1
0.3 161.2
94.0
0.2
0.1 193.1 252.9 331.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 21.8969 EIC Peaks
Counts

Counts

x104 Component x104 175.1

175.1 176.0
0.8
2 176.0 148.1
0.7
148.1 0.6 161.1
1.5
161.1 0.5 147.1
1 147.1 0.4
0.3
0.5 0.2
0.1
0 0
21.88 21.9 21.92 21.88 21.9 21.92
Acquisition Time (min) Acquisition Time (min)

Page 567 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
21.9539 Terephthalic acid, ethyl 4-methylhept-3- 11587.3 55.4 1010416-00-1 C18H26O4
yl ester
Component RT: 21.9539
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 104.0
0.2 112.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Terephthalic acid, ethyl 4-methylhept-3-yl ester (NIST20.L)
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 149.0
112.0
0.1 70.0 83.0 195.0 261.0 277.0
29.0 43.0 55.0 93.0 132.0 167.0 235.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (21.9311-21.9821 min, 6 scans) HM.D
Counts

x102 82.1
0.9 103.0
0.8
0.7
0.6
0.5
0.4 121.0 177.1
153.1
0.3 138.1
93.0
0.2 110.0
0.1 163.1
206.0 253.1 268.9 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 21.9539 EIC Peaks
Counts

Counts

x103 Component x103 177.0

7 177.0 104.0
5
6 104.0 4.5 112.0
5 112.0 4
3.5
4 3
3 2.5
2 2
1.5
1 1
0 0.5
21.95 22 21.94 21.96
Acquisition Time (min) Acquisition Time (min)

Page 568 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0064 2-Amino-4-hydroxy-6-p- 25253.0 60.1 31419-63-3 C16H14N6O
cyanophenylpropylpteridine
Component RT: 22.0064
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
117.0 160.0
0.2
0.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
2-Amino-4-hydroxy-6-p-cyanophenylpropylpteridine (NIST20.L)
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
43.0
0.1 107.0 132.0
53.0 66.0 77.0 89.0 160.0 190.0 207.0 306.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (21.9821-22.1025 min, 12 scans) HM.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5 153.1
0.4
0.3 141.1
103.1 121.1
0.2 177.1
91.1 191.1
0.1
206.2 253.0 268.9 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.0064 EIC Peaks
Counts

Counts

x104 Component x104 177.0

177.0 0.9 117.0
1.2 117.0 0.8 160.0
1 0.7
160.0 178.0
0.6
0.8 178.0 0.5
0.6 0.4
0.4 0.3
0.2
0.2 0.1
0 0
22 22.05 22 22.05
Acquisition Time (min) Acquisition Time (min)

Page 569 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0064 Benzoic acid, 3-(4- 56821.7 65.5 339097-04-0 C22H27NO4
butoxybenzoylamino)-, isobutyl ester
Component RT: 22.0064
Counts

x102 177.1
0.9
0.8 121.0
0.7
0.6
0.5
0.4
0.3 93.1
0.2 160.1
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
Benzoic acid, 3-(4-butoxybenzoylamino)-, isobutyl ester (NIST20.L)
Counts

x102 177.0
0.9
0.8 121.0
0.7
0.6
0.5
0.4
0.3
41.0
0.2 65.0 93.0
0.1 76.0 104.0 137.0 155.0 194.0 211.0 239.0 296.0 369.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Mass-to-Charge (m/z)
+ Scan (21.9821-22.1034 min, 12 scans) HM.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5 153.1
0.4
0.3 141.1
103.1 121.1
0.2 177.1
91.1 191.1
0.1
206.2 253.0 268.9 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.0064 EIC Peaks
Counts

Counts

x104 Component x104 121.0

3 177.1 177.1
1
121.0 93.1
2.5
118.0 0.8 118.0
2
93.1 0.6 117.1
1.5
117.1
1 0.4

0.5 0.2
0
21.95 22 22.05 22.1 22 22.05
Acquisition Time (min) Acquisition Time (min)

Page 570 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0231 Succinic acid, 2,4,6-trichlorophenyl 2- 27287.8 69.1 1000390-01-0 C21H15Cl3O4
naphthylmethyl ester
Component RT: 22.0231
Counts

x102 141.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 91.0
0.1 120.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Succinic acid, 2,4,6-trichlorophenyl 2-naphthylmethyl ester (NIST20.L)
Counts

x102 141.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 115.0
27.0 36.0 43.0 55.0 63.0 71.0 77.0 83.0 91.0 97.0 109.0 127.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (21.9923-22.0739 min, 9 scans) HM.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
153.1
0.4
141.1
0.3 121.1
0.2 103.1 177.1
0.1 93.1
131.0 160.1 190.9 204.0 253.0
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Component RT: 22.0231 EIC Peaks
Counts

Counts

x104 Component x104 141.0

1.8 141.0 1.4 91.0
1.6 91.0 1.2 120.0
1.4
142.0 1 142.0
1.2
1 120.0 0.8
0.8 0.6
0.6
0.4
0.4
0.2 0.2
0
22 22.05 22 22.02 22.04 22.06
Acquisition Time (min) Acquisition Time (min)

Page 571 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0374 5-Amino-3-methylisoxazole 168068.2 66.1 14678-02-5 C4H6N2O
Component RT: 22.0374
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
98.0
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110
Mass-to-Charge (m/z)
5-Amino-3-methylisoxazole (NIST20.L)
Counts

x102 82.0
0.9
0.8 98.0
0.7 28.0 54.0
0.6
0.5 43.0
0.4
39.0
0.3
0.2 30.0 52.0
15.0 67.0
0.1 57.0
32.0 80.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110
Mass-to-Charge (m/z)
+ Scan (21.9621-22.1963 min, 23 scans) HM.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
0.4 153.1
0.3 141.1
103.1 121.1
0.2 177.1
0.1
206.2 253.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.0374 EIC Peaks
Counts

Counts

x104 Component x104 82.1

82.1 152.1
2.5
152.1 98.0
2
98.0 2
1.5
1.5
1 1
0.5 0.5
0
22 22.1 22 22.05 22.1 22.15
Acquisition Time (min) Acquisition Time (min)

Page 572 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0520 Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, 245821.7 82.4 25471-69-6 C8H11NO2
hexahydro-,
(2a.alpha.,7a.alpha.,7b.alpha.)-
Component RT: 22.0520
Counts

x102 82.0
0.9
0.8
0.7
0.6
153.0
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Furo[2,3,4-gh]pyrrolizin-2(2aH)-one, hexahydro-, (2a.alpha.,7a.alpha.,7b.alpha.)- (NIST20.L)
Counts

x102 82.0
0.9
0.8
0.7
0.6
0.5
0.4 153.0
0.3 41.0
28.0
0.2
55.0
0.1 69.0 106.0 125.0 133.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (21.9552-22.3698 min, 41 scans) HM.D
Counts

x102 111.1
0.9
0.8
177.1
0.7
83.1
0.6
0.5
0.4
0.3
0.2
0.1 94.1 146.1 191.1 252.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.0520 EIC Peaks
Counts

Counts

x104 Component x104 80.0

82.0 82.0
3 153.0 5 153.0
2.5 152.0 152.0
4
2 80.0
3
1.5
2
1
0.5 1
0 0
22 22.1 22.2 22.3 22 22.1 22.2 22.3
Acquisition Time (min) Acquisition Time (min)

Page 573 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0525 3-(1H-Pyrrol-3-yl)propionic acid, methyl 206218.6 67.4 150985-69-6 C8H11NO2
ester
Component RT: 22.0525
Counts

x102 80.1
0.9
0.8
0.7 153.1
0.6
0.5
0.4
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
3-(1H-Pyrrol-3-yl)propionic acid, methyl ester (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5
0.4 94.0 153.0
0.3
0.2
0.1 28.0 39.0 53.0 67.0 122.0
47.0 59.0 110.0 138.0 149.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (21.9552-22.3698 min, 41 scans) HM.D
Counts

x102 111.1
0.9
0.8
177.1
0.7
83.1
0.6
0.5
0.4
0.3
0.2
0.1 94.1 146.1 191.1 252.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.0525 EIC Peaks
Counts

Counts

x104 Component x104 80.1

3 80.1 82.1

2.5 153.1 5 153.1

82.1
2 4

1.5 3

1 2

0.5 1
0 0
22 22.1 22.2 22.3 22 22.1 22.2 22.3
Acquisition Time (min) Acquisition Time (min)

Page 574 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.0963 Trimethylsilyl dimethylphosphinate 65948.3 76.0 42346-36-1 C5H15O2PSi
Component RT: 22.0963
Counts

x102 151.0
0.9
0.8
0.7
0.6 91.0 107.0 121.0 169.0
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
Trimethylsilyl dimethylphosphinate (NIST20.L)
Counts

x102 151.0
0.9
0.8 73.0
0.7
0.6
0.5
0.4
0.3
77.0
0.2 45.0 121.0 166.0
0.1 59.0 68.0 91.0
15.0 29.0 107.0 135.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (22.0707-22.1759 min, 11 scans) HM.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 153.1
0.2 103.1 121.1 191.1
138.0 169.1
0.1
206.2 253.0 330.8 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.0963 EIC Peaks
Counts

Counts

x104 Component x104 151.0

3.5 151.0 121.0
1
3 121.0 107.0
107.0 0.8 91.0
2.5
2 169.0 0.6 169.0
1.5 91.0
0.4
1
0.5 0.2
0 0
22.1 22.15 22.1 22.15
Acquisition Time (min) Acquisition Time (min)

Page 575 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.1015 Isophthalic acid, propyl tridec-2-ynyl 19225.3 65.1 1000343-91-3 C24H34O4
ester
Component RT: 22.1015
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 123.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Isophthalic acid, propyl tridec-2-ynyl ester (NIST20.L)
Counts

x102 191.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 149.0
29.0 43.0 55.067.0 79.0 93.0 121.0 167.0 209.0 234.0 259.0 276.0 327.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
+ Scan (22.0677-22.1657 min, 10 scans) HM.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 121.1 153.1
0.2 91.1 191.1
0.1 138.1 169.1
206.2 253.0 330.8 405.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.1015 EIC Peaks
Counts

Counts

x104 Component x103 191.0

191.0 8 123.0
1
192.0 7 192.0
0.8 6
123.0
5
0.6
4
0.4 3
2
0.2
1
0 0
22.1 22.15 22.1 22.125 22.15
Acquisition Time (min) Acquisition Time (min)

Page 576 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.3163 Homovanillyl alcohol 68086.5 82.7 2380-78-1 C9H12O3
Component RT: 22.3163
Counts

x102 137.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 168.0
0.2 122.1
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
Homovanillyl alcohol (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
168.0
0.2 122.0
0.1 51.0 66.0 77.0 94.0
31.0 39.0 107.0 150.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (22.2882-22.3800 min, 10 scans) HM.D
Counts

x102 111.1
0.9
0.8
177.1
0.7
0.6 83.1
0.5
0.4
0.3
0.2
0.1 94.1 130.1 146.1 160.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.3163 EIC Peaks
Counts

Counts

x104 Component x104 137.1

137.1 168.0
3 2
168.0 138.0
2.5 1.75
122.1 122.1
1.5
2
138.0 1.25
1.5 1
1 0.75
0.5
0.5
0.25
0
22.3 22.35 22.3 22.325 22.35
Acquisition Time (min) Acquisition Time (min)

Page 577 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.3606 3-Amino-5-(furan-2-yl)cyclohex-2-en-1- 4057767.9 60.2 90921-87-2 C10H11NO2
one
Component RT: 22.3606
Counts

x102 111.1
0.9 177.1
0.8
0.7
0.6
0.5
83.1
0.4
0.3
0.2
0.1 80.1 94.1 146.1 160.1
103.1 117.1 130.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
3-Amino-5-(furan-2-yl)cyclohex-2-en-1-one (NIST20.L)
Counts

x102 83.0
0.9
0.8
0.7
0.6
0.5 177.0
0.4 55.0
0.3
0.2 39.0
65.0 94.0
0.1 29.0 77.0 120.0 148.0
106.0 132.0 160.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (22.3245-22.4718 min, 15 scans) HM.D
Counts

x102 111.1
0.9
0.8 177.1
0.7
0.6 83.1
0.5
0.4
0.3
0.2
0.1 94.1 155.1
130.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.3606 EIC Peaks
Counts

Counts

x106 Component x105 111.1

2.25 111.1 7 177.1

2 177.1 6 83.1
1.75 83.1 110.1
5
1.5
1.25 110.1 4 178.1
1 178.1 3
0.75 2
0.5
0.25 1
0
22.4 22.5 22.35 22.4 22.45
Acquisition Time (min) Acquisition Time (min)

Page 578 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5398 N-(2-Hydroxyethyl)-4-cyclohexene-1,2- 2731411.0 72.1 15458-48-7 C10H13NO3
dicarboximide
Component RT: 22.5398
Counts

x102 80.1
195.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 148.1
0.2
94.1 125.1
0.1 106.1 166.1 178.1
139.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
N-(2-Hydroxyethyl)-4-cyclohexene-1,2-dicarboximide (NIST20.L)
Counts

x102 79.0
0.9
0.8
0.7
0.6
0.5
152.0
0.4
0.3 31.0 39.0
0.2 51.0 195.0
177.0
0.1 15.0 70.0 91.0 107.0 165.0
122.0 136.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
Mass-to-Charge (m/z)
+ Scan (22.5030-22.6146 min, 11 scans) HM.D
Counts

x102 80.1 195.1

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 148.1
0.1 94.1 125.1 177.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.5398 EIC Peaks
Counts

Counts

x106 Component x105 80.1

80.1 3.5 195.1
1.4
195.1 3 81.1
1.2
1 81.1 2.5 148.1
0.8 148.1 2 152.1
0.6 152.1 1.5
0.4 1
0.2 0.5
0
22.55 22.6 22.55 22.6
Acquisition Time (min) Acquisition Time (min)

Page 579 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.5653 Methyl 5-benzoxazole carboxylate 265420.4 82.0 1000256-54-9 C9H7NO3
Component RT: 22.5653
Counts

x102 146.0
0.9
0.8
0.7
0.6 177.0
0.5
0.4
0.3 117.0
0.2 91.0
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Methyl 5-benzoxazole carboxylate (NIST20.L)
Counts

x102 146.0
0.9
0.8
0.7
0.6
0.5
0.4
177.0
0.3 118.0
63.0
0.2 90.0
0.1
45.0 51.0 69.0 79.0 99.0 107.0 132.0 159.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (22.5432-22.6554 min, 12 scans) HM.D
Counts

x102 195.1
0.9 80.1
0.8
0.7
0.6
0.5
0.4
0.3 148.1
0.2
0.1 94.1 125.1 177.1
252.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.5653 EIC Peaks
Counts

Counts

x105 Component x104 146.0

146.0 177.0
0.9 4
0.8 177.0 117.0
3.5
0.7 117.0 3 91.0
0.6 2.5
91.0 118.0
0.5
118.0 2
0.4
0.3 1.5
0.2 1
0.1 0.5
0
22.6 22.7 22.6 22.7
Acquisition Time (min) Acquisition Time (min)

Page 580 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7182 Pyrrole, 2-methyl-5-phenyl- 11309.3 74.4 3042-21-5 C11H11N
Component RT: 22.7182
Counts

x102 157.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
Pyrrole, 2-methyl-5-phenyl- (NIST20.L)
Counts

x102 156.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 77.0 104.0 115.0 128.0
0
70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165
Mass-to-Charge (m/z)
+ Scan (22.6942-22.7464 min, 5 scans) HM.D
Counts

x102 145.1
0.9
0.8
0.7 94.1
0.6 82.1
0.5
115.1
0.4 103.0
0.3 155.1
195.1
0.2 177.1
0.1 130.0
166.1 253.0 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.7182 EIC Peaks
Counts

Counts

x103 Component x103 156.1

6 157.1 157.1
2.25
5 156.1 2 175.1
4 175.1 1.75 158.1
158.1 1.5
3
1.25
2 1
1 0.75
0.5
0
0.25
22.7 22.75 22.7 22.75
Acquisition Time (min) Acquisition Time (min)

Page 581 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7279 Triacetin 226643.1 77.7 102-76-1 C9H14O6
Component RT: 22.7279
Counts

x102 145.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 115.0
0.2
0.1 85.0 103.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
Triacetin (NIST20.L)
Counts

x102 43.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 103.0 145.0
0.1 116.0
15.0 29.0 39.0 61.0 73.0 86.0 98.0 130.0 158.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (22.6665-22.8901 min, 22 scans) HM.D
Counts

x102 82.1
0.9
0.8
0.7
0.6 145.1
94.1
0.5
0.4
0.3
0.2 115.1 155.1
0.1 126.0 177.1 195.1
253.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.7279 EIC Peaks
Counts

Counts

x104 Component x104 145.0

145.0 115.0
5 3
115.0 116.0
2.5
4 116.0 103.0
2
3 85.0 85.0
103.0 1.5
2
1
1
0.5
0
22.7 22.8 22.7 22.75 22.8 22.85
Acquisition Time (min) Acquisition Time (min)

Page 582 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.7909 Butanoic acid, 2-cyano-3-methyl-, 113206.6 59.0 52752-25-7 C7H11NO2
methyl ester
Component RT: 22.7909
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 99.0 154.1
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
Butanoic acid, 2-cyano-3-methyl-, methyl ester (NIST20.L)
Counts

x102 82.0
0.9 99.0
43.0
0.8
0.7 15.0
0.6
0.5 27.0
0.4 59.0 68.0
0.3
0.2 55.0
0.1 18.0 96.0 110.0
75.0 87.0 126.0 142.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (22.7472-22.8697 min, 13 scans) HM.D
Counts

x102 82.1
0.9
0.8
0.7
0.6
0.5
0.4 94.1
0.3 145.1
0.2 108.1
0.1 126.0 177.1 195.1
252.8 331.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.7909 EIC Peaks
Counts

Counts

x104 Component x104 82.1

82.1 99.0
3.5 2.5
154.1 154.1
3
99.0 2
2.5
2 1.5
1.5
1
1
0.5 0.5
0
22.8 22.85 22.8 22.85
Acquisition Time (min) Acquisition Time (min)

Page 583 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.8360 5-(1H-Pyrazol-3-yl)-1H-1,2,3,4-tetrazole 19034.0 55.0 1000489-25-2 C4H4N6
Component RT: 22.8360
Counts

x102 108.1 136.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
5-(1H-Pyrazol-3-yl)-1H-1,2,3,4-tetrazole (NIST20.L)
Counts

x102 108.0 136.0

0.9
29.0
0.8
0.7 52.0
0.6
0.5
0.4 80.0
0.3 40.0
0.2 94.0
0.1 66.0
12.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150
Mass-to-Charge (m/z)
+ Scan (22.8000-22.8673 min, 6 scans) HM.D
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5
0.4 108.1
0.3 99.1 145.0
115.1
0.2 195.0
0.1 170.1
253.0 326.7
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.8360 EIC Peaks
Counts

Counts

x104 Component x103 108.1

136.0 5 136.0
108.1 203.1
0.8 4
203.1
0.6 3

0.4 2

0.2 1

0 0
22.85 22.82 22.84 22.86 22.88
Acquisition Time (min) Acquisition Time (min)

Page 584 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9853 3-Amino-2,6-dimethoxypyridine 292702.3 61.6 28020-37-3 C7H10N2O2
Component RT: 22.9853
Counts

x102 154.1
0.9
0.8
0.7
0.6 107.1
0.5 139.0
0.4 111.1 125.1
0.3
0.2 132.0
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
3-Amino-2,6-dimethoxypyridine (NIST20.L)
Counts

x102 154.0
0.9
0.8
0.7
0.6
0.5 139.0
0.4
80.0 111.0
0.3
0.2 53.0
42.0
0.1 70.0 96.0 107.0 125.0
47.0 58.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (22.9648-23.0209 min, 5 scans) HM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5 84.1
0.4 100.0
0.3
0.2 95.1 156.1
0.1 131.0 172.1 200.1 223.1 253.1 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.9853 EIC Peaks
Counts

Counts

x104 Component x103 154.1

154.1 153.1
4 5
153.1 107.1
3.5
107.1 4 139.0
3
2.5 139.0 3 172.1
2 172.1
1.5 2
1 1
0.5
0 0
22.9 23 23.1 22.9 23 23.1
Acquisition Time (min) Acquisition Time (min)

Page 585 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9863 8-Azaxanthine 1438369.6 57.3 1468-26-4 C4H3N5O2
Component RT: 22.9863
Counts

x102 111.1
0.9 154.1
0.8
0.7
0.6
0.5
139.0 172.1
0.4 82.1
0.3 91.1 103.1 125.1
0.2 132.0
0.1 98.0 116.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
8-Azaxanthine (NIST20.L)
Counts

x102 110.0
0.9 153.0
0.8
0.7
0.6
53.0
0.5
0.4
0.3
0.2 44.0
28.0 67.0
0.1 38.0 82.0 125.0
91.0 97.0 105.0 137.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (22.9648-23.0209 min, 5 scans) HM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5 84.1
0.4 100.0
0.3
0.2 95.1 156.1
0.1 131.0 172.1 200.1 223.1 253.1 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 22.9863 EIC Peaks
Counts

Counts

x105 Component x104 111.1

1.4 111.1 110.1
2.25
1.2 154.1 2 154.1
1 153.1 1.75 153.1
1.5
0.8 110.1 107.1
1.25
0.6 107.1 1
0.4 0.75
0.2 0.5
0.25
0
22.9 23 23.1 23.2 22.9 23 23.1 23.2
Acquisition Time (min) Acquisition Time (min)

Page 586 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
22.9909 Pyrimidine, 5-methyl-, 1-oxide 351639.7 82.9 17758-50-8 C5H6N2O
Component RT: 22.9909
Counts

x102 81.1 110.1

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 91.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
Pyrimidine, 5-methyl-, 1-oxide (NIST20.L)
Counts

x102 54.0
81.0
0.9 110.0
0.8
0.7
0.6
29.0
0.5
0.4
0.3 27.0 52.0
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120
Mass-to-Charge (m/z)
+ Scan (22.8941-23.1553 min, 26 scans) HM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.1
0.3 100.0
0.2
156.1
0.1 177.1 195.1 213.1
127.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 22.9909 EIC Peaks
Counts

Counts

x104 Component x104 110.1

81.1 1.8 82.1
3 110.1 1.6 81.1
2.5 1.4
128.0 128.0
1.2
2 157.1 157.1
1
1.5 82.1 0.8
1 0.6
0.5 0.4
0.2
0 0
22.9 23 23.1 23.2 22.9 23 23.1 23.2
Acquisition Time (min) Acquisition Time (min)

Page 587 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0416 (E)-4-Hydroxy-2-methyl-pent-2-enoic 1452340.0 85.3 1000143-27-1 C6H10O3
acid
Component RT: 23.0416
Counts

x102 112.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 87.0
0.2
0.1 97.0
115.0
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
(E)-4-Hydroxy-2-methyl-pent-2-enoic acid (NIST20.L)
Counts

x102 41.0
0.9
69.0
0.8 43.0 87.0
0.7
0.6 39.0 112.0
0.5 97.0
45.0
0.4
0.3
0.2 115.0
0.1
0
30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (22.8595-23.4704 min, 60 scans) HM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.1
0.3
0.2 146.1
0.1 177.1
131.0 213.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.0416 EIC Peaks
Counts

Counts

x105 Component x104 112.0

112.0 8 87.0
1 87.0 7 97.0
97.0 6 115.0
0.8
5
115.0
0.6 4
0.4 3
2
0.2
1
0
23 23.2 23.4 23 23.2 23.4
Acquisition Time (min) Acquisition Time (min)

Page 588 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0433 cis-Pentenedioic acid 4100076.8 64.9 1000241-92-3 C5H6O4
Component RT: 23.0433
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.1 100.0 118.0
0.3
0.2 97.0
0.1 131.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140
Mass-to-Charge (m/z)
cis-Pentenedioic acid (NIST20.L)
Counts

x102 112.0
84.0
0.9
0.8
0.7 39.0
68.0
0.6
45.0
0.5
0.4
0.3 71.0
0.2 29.0
57.0
0.1 34.0 48.0 95.0 102.0 108.0
18.0 77.0 130.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140
Mass-to-Charge (m/z)
+ Scan (22.8595-23.4704 min, 60 scans) HM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.1
0.3
0.2 146.1
0.1 177.1
131.0 213.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.0433 EIC Peaks
Counts

Counts

x105 Component x104 112.1

112.1 8 84.1
3 84.1 7 100.0
2.5 100.0 6 118.0
2 5
118.0 86.1
1.5 4
86.1
3
1
2
0.5 1
0
23 23.2 23.4 23 23.2 23.4
Acquisition Time (min) Acquisition Time (min)

Page 589 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0456 Sulfuryl chloride fluoride 773325.0 61.7 13637-84-8 ClFO2S
Component RT: 23.0456
Counts

x102 83.0
0.9
118.0
0.8
0.7
0.6
0.5 94.0
0.4 89.0
0.3
0.2
0.1 99.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
Sulfuryl chloride fluoride (NIST20.L)
Counts

x102 83.0
0.9
0.8
0.7
0.6 118.0
0.5
0.4
0.3
67.0
0.2 32.0 48.0
0.1 99.0
16.0 44.0 51.0 61.0 77.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135
Mass-to-Charge (m/z)
+ Scan (22.8791-23.2471 min, 36 scans) HM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4 84.1
0.3 94.1
0.2
156.1
0.1 137.1 177.1 195.1 213.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.0456 EIC Peaks
Counts

Counts

x104 Component x104 94.0

83.0 118.0
5
6 118.0 83.0
5 94.0 4 89.0
4 89.0 3 99.0
3 99.0
2
2
1 1

0
22.9 23 23.1 23.2 22.9 23 23.1 23.2
Acquisition Time (min) Acquisition Time (min)

Page 590 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.0828 1-Phenyl-2,4,5-trioxoimidazolidine 18702.0 70.5 2211-33-8 C9H6N2O3
Component RT: 23.0828
Counts

x102 190.0
119.0
0.9
0.8 195.0
0.7
0.6
0.5 91.0
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
1-Phenyl-2,4,5-trioxoimidazolidine (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7 190.0
0.6
0.5
0.4
0.3 91.0
0.2 64.0
0.1 42.0 51.0 70.0 76.0
59.0 103.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.0635-23.1349 min, 8 scans) HM.D
Counts

x102 112.1
0.9
0.8
0.7
0.6
0.5
0.4
84.1
0.3
100.0
0.2
0.1 131.0 156.1 177.1 195.1 213.1 252.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.0828 EIC Peaks
Counts

Counts

x103 Component x103 119.0

190.0 91.0
3
5 119.0 195.0
2.5
195.0 190.0
4 2
91.0
3 1.5
2 1
1 0.5
0 0
23 23.05 23.1 23 23.05 23.1
Acquisition Time (min) Acquisition Time (min)

Page 591 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1176 6-Amino-1H-quinazoline-2,4-dione 37875.4 79.0 1000318-19-4 C8H7N3O2
Component RT: 23.1176
Counts

x102 177.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
106.1 134.1 148.1
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
6-Amino-1H-quinazoline-2,4-dione (NIST20.L)
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5 106.0
0.4
0.3 134.0
52.0 79.0
0.2
0.1 32.0 44.0 67.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (23.0941-23.1757 min, 9 scans) HM.D
Counts

x102 112.1
94.1
0.9
0.8
0.7
0.6
0.5
0.4
86.1
0.3
0.2
177.1
0.1 131.0 156.0 213.1
195.1 252.9 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.1176 EIC Peaks
Counts

Counts

x104 Component x104 177.1

2 177.1 1.2 106.1
1.75 134.1 134.1
1
1.5 106.1 148.1
1.25 0.8
148.1 178.1
1 0.6
178.1
0.75
0.4
0.5
0.25 0.2
0
23.1 23.15 23.1 23.12 23.14 23.16
Acquisition Time (min) Acquisition Time (min)

Page 592 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1593 Succinic acid, di(cyclohex-2-enylmethyl) 459395.6 86.5 1000330-19-3 C18H26O4
ester
Component RT: 23.1593
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 213.0
80.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Succinic acid, di(cyclohex-2-enylmethyl) ester (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
79.0
0.6
0.5
0.4
0.3
0.2
0.1 67.0 213.0
41.0 55.0 119.0 195.0
27.0 306.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (23.1145-23.3696 min, 26 scans) HM.D
Counts

x102 94.1
0.9
0.8
0.7
0.6 146.1
0.5
0.4
0.3 112.0 177.1
80.1
0.2 137.1
0.1 195.1 213.1
164.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 23.1593 EIC Peaks
Counts

Counts

x104 Component x104 94.0

8 94.0 80.0
5
7 95.0 95.0
6 4
213.0 93.0
5 93.0 3 213.0
4
80.0
3 2
2
1
1
0 0
23.1 23.2 23.3 23.1 23.2 23.3
Acquisition Time (min) Acquisition Time (min)

Page 593 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.1945 Homovanillic acid 61222.1 85.4 306-08-1 C9H10O4
Component RT: 23.1945
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5
0.4 182.0
0.3
0.2
122.0
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Homovanillic acid (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5 182.0
0.4
0.3
0.2
94.0 122.0
0.1 39.0 51.0 65.0 77.0 107.0
18.0 27.0 149.0 167.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (23.1666-23.2676 min, 10 scans) HM.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 112.0
137.1
0.2 83.1
0.1 122.1 151.1 182.1 213.1 253.0 269.0 327.1 355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 23.1945 EIC Peaks
Counts

Counts

x104 Component x104 137.0

137.0 182.0
3 1.6
182.0 138.0
1.4
2.5 138.0 123.0
1.2
2 122.0 1 122.0
1.5 123.0 0.8
1 0.6
0.4
0.5
0.2
0
23.2 23.3 23.2 23.25
Acquisition Time (min) Acquisition Time (min)

Page 594 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.2031 p-Cresyl isovalerate 71269.8 61.8 55066-56-3 C12H16O2
Component RT: 23.2031
Counts

x102 108.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 191.0
0.2 152.0 177.0
91.0 134.0
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
p-Cresyl isovalerate (NIST20.L)
Counts

x102 108.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 57.0
0.1 41.0 85.0 192.0
51.0 69.0 77.0 91.0 135.0 147.0 161.0 177.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.1757-23.2472 min, 8 scans) HM.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 112.0 137.1
0.2 83.1
0.1 122.1 151.1 182.1
213.1
253.0 269.1 327.1 355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 23.2031 EIC Peaks
Counts

Counts

x104 Component x104 108.0

108.0 109.0
3.5 1.4
191.0 191.0
3 1.2
192.0 1 192.0
2.5
109.0 0.8 152.0
2
1.5 152.0 0.6
1 0.4
0.5 0.2
0 0
23.2 23.25 23.2 23.25
Acquisition Time (min) Acquisition Time (min)

Page 595 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.2037 Succinic acid, 3-methylbut-2-yl 2- 81392.0 56.9 1000389-75-9 C16H22O4
methylphenyl ester
Component RT: 23.2037
Counts

x102 108.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 172.1 191.2
148.1
0.2
91.1 134.1
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Succinic acid, 3-methylbut-2-yl 2-methylphenyl ester (NIST20.L)
Counts

x102 191.0
108.0
0.9
0.8
0.7
0.6
0.5 71.0
0.4
0.3
0.2
43.0 55.0 91.0 101.0 171.0
0.1 77.0
27.0 51.0 65.0 118.0127.0 146.0 208.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (23.1757-23.2472 min, 8 scans) HM.D
Counts

x102 94.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 112.0 137.1
0.2 83.1
0.1 122.1 151.1 182.1
213.1
253.0 269.1 327.1 355.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 23.2037 EIC Peaks
Counts

Counts

x104 Component x104 108.1

4.5 108.1 148.1
1.4
4 191.2 191.2
3.5 1.2
172.1 1 172.1
3
2.5 192.1 0.8 192.1
2 148.1 0.6
1.5
1 0.4
0.5 0.2
0 0
23.2 23.22 23.24 23.2 23.22 23.24
Acquisition Time (min) Acquisition Time (min)

Page 596 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.2970 Methyl 5-benzoxazole carboxylate 298861.0 85.8 1000256-54-9 C9H7NO3
Component RT: 23.2970
Counts

x102 146.1
0.9
0.8
0.7
0.6
0.5 177.1
0.4
0.3 117.1
0.2 91.1
0.1
104.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Methyl 5-benzoxazole carboxylate (NIST20.L)
Counts

x102 146.0
0.9
0.8
0.7
0.6
0.5
0.4
177.0
0.3 118.0
63.0
0.2 90.0
0.1
45.0 51.0 69.0 79.0 99.0 107.0 132.0 159.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (23.2684-23.3492 min, 8 scans) HM.D
Counts

x102 146.1
0.9
0.8
0.7
0.6
0.5
177.1
0.4 80.1 117.1
0.3 91.1
0.2
112.0 195.1
0.1 136.1 164.0 188.1 208.2 253.0 269.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290
Mass-to-Charge (m/z)
Component RT: 23.2970 EIC Peaks
Counts

Counts

x105 Component x105 146.1

146.1 0.9 177.1
1.8 0.8
1.6 177.1 117.1
0.7
1.4 117.1 91.1
0.6
1.2
91.1 0.5 118.0
1
0.8 118.0 0.4
0.6 0.3
0.4 0.2
0.2 0.1
0
23.3 23.3
Acquisition Time (min) Acquisition Time (min)

Page 597 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.3222 Succinic acid, hex-4-yn-3-yl 2- 97802.9 53.7 1000390-30-8 C16H17FO4
fluorophenyl ester
Component RT: 23.3222
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4 195.1
0.3
115.0
0.2 136.0
164.1
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Succinic acid, hex-4-yn-3-yl 2-fluorophenyl ester (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7
0.6 112.0
0.5 195.0
0.4 55.0
0.3
0.2 41.0
0.1 95.0
27.0 65.0 125.0 139.0 163.0 177.0 277.0 292.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (23.2472-23.3910 min, 15 scans) HM.D
Counts

x102 146.1
0.9
0.8
0.7
0.6
0.5 177.1
0.4 80.1 94.1 117.1
0.3
0.2
195.1
0.1 136.1 164.0 213.1 269.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.3222 EIC Peaks
Counts

Counts

x104 Component x104 80.1

80.1 195.1
4 2.25
3.5 195.1 2 81.1
3 115.0 1.75 115.0
2.5 1.5
81.1 136.0
2 1.25
136.0 1
1.5
0.75
1 0.5
0.5 0.25
0 0
23.3 23.35 23.3 23.35
Acquisition Time (min) Acquisition Time (min)

Page 598 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4188 Succinic acid, di(cyclohex-2-enylmethyl) 348646.3 82.5 1000330-19-3 C18H26O4
ester
Component RT: 23.4188
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
213.0
0.1 119.0 151.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Succinic acid, di(cyclohex-2-enylmethyl) ester (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
79.0
0.6
0.5
0.4
0.3
0.2
0.1 67.0 213.0
41.0 55.0 119.0 195.0
27.0 306.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (23.3696-23.5430 min, 18 scans) HM.D
Counts

x102 94.1
81.1
0.9
0.8
0.7
0.6
0.5 195.1
87.0
0.4
148.1
0.3
0.2 120.1 133.1 177.1
0.1 213.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.4188 EIC Peaks
Counts

Counts

x105 Component x104 94.0

94.0 95.0
1 5
95.0 93.0
0.8 213.0 4 151.0
0.6 93.0 3 213.0
151.0
0.4 2

0.2 1

0 0
23.4 23.45 23.5 23.4 23.45 23.5
Acquisition Time (min) Acquisition Time (min)

Page 599 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4312 2-Diethylaminomethyl-5,6- 287190.7 67.8 33561-32-9 C14H21N3O2
dimethoxybenzimidazole
Component RT: 23.4312
Counts

x102 148.0
0.9 192.0
0.8
0.7
0.6
0.5
80.0 177.0
0.4
0.3 133.0
106.0 120.0
0.2
92.0 157.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290
Mass-to-Charge (m/z)
2-Diethylaminomethyl-5,6-dimethoxybenzimidazole (NIST20.L)
Counts

x102 192.0
0.9
0.8
0.7
0.6
0.5
0.4 177.0
0.3
0.2 148.0
0.1 42.0 86.0
58.0 72.0 124.0 263.0
96.0 161.0 205.0 219.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290
Mass-to-Charge (m/z)
+ Scan (23.3900-23.5634 min, 18 scans) HM.D
Counts

x102 94.1
0.9 81.1
0.8
0.7
0.6
0.5 195.1
87.0
0.4
148.1
0.3
0.2 120.1 133.1 177.1
0.1 213.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.4312 EIC Peaks
Counts

Counts

x105 Component x104 80.0

148.0 4 148.0
1.2 192.0 3.5 192.0
1 191.0 3 191.0
0.8 177.0 2.5 177.0
2
0.6 80.0
1.5
0.4
1
0.2 0.5
0 0
23.4 23.45 23.5 23.4 23.45 23.5
Acquisition Time (min) Acquisition Time (min)

Page 600 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4929 1,3-dioxolane-2-acetic acid, .alpha.- 28248.5 59.2 1000396-30-9 C8H13ClO5
chloro-2-methyl-, 2-hydroxyethyl ester
Component RT: 23.4929
Counts

x102 87.0
0.9
0.8
0.7
0.6 193.0
0.5
0.4
0.3
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
1,3-dioxolane-2-acetic acid, .alpha.-chloro-2-methyl-, 2-hydroxyethyl ester (NIST20.L)
Counts

x102 87.0
0.9
0.8
0.7
0.6
0.5
0.4 43.0
0.3
0.2
0.1 69.0 77.0
39.0 55.0 94.0 103.0 115.0 143.0 165.0173.0 193.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.4716-23.5634 min, 10 scans) HM.D
Counts

x102 81.1
0.9
0.8
0.7
0.6 195.1
0.5
0.4 87.1
0.3 94.1 177.1
0.2
0.1 105.0 121.0 134.1 151.1
213.0 251.0 281.1 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.4929 EIC Peaks
Counts

Counts

x104 Component x104 87.0

87.0 193.0
1.6 0.9
193.0 0.8 85.0
1.4
1.2 85.0 0.7
1 0.6
0.5
0.8
0.4
0.6
0.3
0.4
0.2
0.2
0.1
0
23.5 23.6 23.5 23.52 23.54
Acquisition Time (min) Acquisition Time (min)

Page 601 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.4934 Pentanamide, N-ethyl- 47295.6 56.5 54007-33-9 C7H15NO
Component RT: 23.4934
Counts

x102 87.1
0.9
0.8
0.7
0.6
0.5
0.4 85.0
0.3
0.2 100.0
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
Pentanamide, N-ethyl- (NIST20.L)
Counts

x102 87.0
0.9
0.8 72.0
0.7
0.6
29.0 44.0
0.5
0.4
57.0
0.3
0.2 41.0 100.0
55.0 85.0
0.1 46.0 59.0
39.0 129.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140
Mass-to-Charge (m/z)
+ Scan (23.4716-23.5634 min, 10 scans) HM.D
Counts

x102 81.1
0.9
0.8
0.7
0.6 195.1
0.5
0.4 87.1
0.3 94.1 177.1
0.2
0.1 105.0 121.0 134.1 151.1
213.0 251.0 281.1 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.4934 EIC Peaks
Counts

Counts

x104 Component x104 87.1

2.25 87.1 193.0
0.9
2 193.0 85.0
0.8
1.75
85.0 0.7 100.0
1.5
191.2 0.6 191.2
1.25
0.5
1 100.0 0.4
0.75 0.3
0.5
0.2
0.25
0.1
0
23.5 23.6 23.5 23.52 23.54
Acquisition Time (min) Acquisition Time (min)

Page 602 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.5326 1-[2-Oxo-2-(3,4,5- 252764.8 60.3 1000305-52-0 C16H17NO5
trimethoxyphenyl)ethyl]-2(1H)-
pyridinone
Component RT: 23.5326
Counts

x102 81.1
0.9 195.1
0.8
0.7
0.6
0.5
0.4
0.3
0.2 121.0
151.1
0.1 106.1 167.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
1-[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-2(1H)-pyridinone (NIST20.L)
Counts

x102 195.0
0.9
0.8
0.7
0.6
0.5 53.0
0.4
0.3 80.0
0.2 66.0
39.0 109.0 303.0
0.1 92.0 137.0 152.0 167.0
181.0 208.0 274.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (23.5056-23.5838 min, 8 scans) HM.D
Counts

x102 81.1
0.9
0.8
0.7
0.6 195.1
0.5
0.4 87.1
0.3 94.1
0.2 177.1
121.0 148.1
0.1 106.1
167.1 207.2 251.0 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.5326 EIC Peaks
Counts

Counts

x105 Component x104 81.1

81.1 80.1
1.6 4.5
1.4 195.1 4 195.1
1.2 80.1 3.5 121.0
1 3
121.0 151.1
2.5
0.8 151.1 2
0.6 1.5
0.4 1
0.2 0.5
0 0
23.55 23.52 23.54 23.56
Acquisition Time (min) Acquisition Time (min)

Page 603 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.5913 1H-Pyrrole-2-carboxylic acid 31331.1 85.7 634-97-9 C5H5NO2
Component RT: 23.5913
Counts

x102 93.1
0.9
0.8
0.7
0.6 111.1
0.5
0.4
0.3
0.2
0.1
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
1H-Pyrrole-2-carboxylic acid (NIST20.L)
Counts

x102 111.0
0.9 93.0
0.8
0.7
0.6
0.5
0.4 39.0 65.0
0.3 44.0 67.0
28.0
0.2
0.1 55.0
12.0 18.0 22.0 32.0 47.0 71.0 77.0 82.0 104.0
0
0 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125
Mass-to-Charge (m/z)
+ Scan (23.5634-23.6552 min, 10 scans) HM.D
Counts

x102 177.1
0.9
0.8
0.7 118.1
0.6 130.1
0.5 80.1
0.4 93.1 148.1 191.1
111.0
0.3
0.2 159.0
0.1
213.0 281.1 327.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.5913 EIC Peaks
Counts

Counts

x104 Component x104 93.1

1.6 93.1 94.1
1.4 94.1 0.8 111.1
1.2 0.7
111.1
1 0.6
0.8 0.5
0.6 0.4
0.4 0.3
0.2 0.2
0
23.6 23.65 23.575 23.6 23.625
Acquisition Time (min) Acquisition Time (min)

Page 604 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.6086 5-Methylbenzo(b)thiophene-2- 113596.4 64.6 1505-62-0 C10H8O2S
carboxylic acid
Component RT: 23.6086
Counts

x102 191.0
0.9
0.8
80.0
0.7 148.0
0.6
0.5
0.4
173.0
0.3 133.0
106.0 120.0
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
5-Methylbenzo(b)thiophene-2-carboxylic acid (NIST20.L)
Counts

x102 192.0
0.9
0.8
0.7
0.6
0.5 147.0
0.4
0.3
0.2 175.0
0.1 69.0 77.0 87.0 103.0
17.0 27.0 45.0 121.0 132.0 163.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (23.5634-23.6450 min, 9 scans) HM.D
Counts

x102 177.1
0.9
0.8
0.7 118.1
0.6 130.1
0.5 80.1
0.4 87.1 111.0 148.1 191.1
0.3
0.2 159.0
0.1
213.0 281.1 327.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.6086 EIC Peaks
Counts

Counts

x104 Component x104 148.0

4.5 191.0 1 191.0
4 192.0 192.0
3.5 0.8
80.0 80.0
3
2.5 148.0 0.6 173.0
2 173.0 0.4
1.5
1 0.2
0.5
0 0
23.6 23.65 23.7 23.6 23.65 23.7
Acquisition Time (min) Acquisition Time (min)

Page 605 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.6237 3H-1,2,4-Triazole-3-thione, 1,2-dihydro- 113405.5 63.4 3414-94-6 C8H7N3S
5-phenyl-
Component RT: 23.6237
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 118.0
104.0 131.0 146.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-phenyl- (NIST20.L)
Counts

x102 177.0
0.9
0.8
0.7
0.6
0.5
0.4
118.0
0.3
104.0
0.2 77.0 91.0
0.1
28.0 39.045.051.0 63.0 70.0 88.0 99.0 135.0 145.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (23.5634-23.7267 min, 17 scans) HM.D
Counts

x102 177.1
0.9
0.8
0.7
118.1
0.6 80.1 130.1
0.5
94.0 191.1
0.4 148.1
111.0
0.3
0.2 159.0
0.1 207.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.6237 EIC Peaks
Counts

Counts

x104 Component x104 177.0

177.0 118.0
1.2
3 118.0 117.0
1
2.5 117.0 146.0
2 0.8
146.0 104.0
1.5 104.0 0.6
1 0.4
0.5 0.2
0
23.6 23.65 23.7 23.6 23.65 23.7
Acquisition Time (min) Acquisition Time (min)

Page 606 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.6249 1,8-Naphthyridine, 3,6-dimethyl- 53278.0 70.9 1199-13-9 C10H10N2
Component RT: 23.6249
Counts

x102 130.0
0.9
0.8
0.7
0.6
0.5 158.0
0.4 146.0
0.3
0.2
0.1
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
1,8-Naphthyridine, 3,6-dimethyl- (NIST20.L)
Counts

x102 158.0
0.9
0.8
0.7
0.6
130.0
0.5
0.4
0.3 39.0 77.0
0.2 51.0
63.0
0.1 89.0
0
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (23.5634-23.6960 min, 14 scans) HM.D
Counts

x102 177.1
0.9
0.8
0.7
118.1
0.6 80.1 130.1
0.5
94.0 191.1
0.4 148.1
111.0
0.3
0.2 159.0
0.1
207.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 23.6249 EIC Peaks
Counts

Counts

x104 Component x104 130.0

130.0 131.0
2 1
158.0 146.0
1.75
1.5 159.0 0.8 159.0
1.25 131.0 158.0
0.6
1 146.0
0.75 0.4
0.5
0.2
0.25
0
23.6 23.65 23.6 23.65
Acquisition Time (min) Acquisition Time (min)

Page 607 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7205 Homovanillic acid 9718.4 60.1 306-08-1 C9H10O4
Component RT: 23.7205
Counts

x102 137.1
0.9
0.8
0.7
0.6 182.1
0.5
0.4
196.1
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
Homovanillic acid (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5 182.0
0.4
0.3
0.2
94.0 122.0
0.1 39.0 51.0 65.0 77.0 107.0
18.0 27.0 149.0 167.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (23.6943-23.7369 min, 5 scans) HM.D
Counts

x102 137.0
81.1
0.9
0.8
112.0
0.7
0.6 87.1
0.5 100.0
118.0 177.1
0.4 148.0
0.3 195.1
167.1
0.2
0.1 207.2
281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.7205 EIC Peaks
Counts

Counts

x103 Component x104 137.1

137.1 1.6 182.1
5
182.1 1.4 196.1
4 196.1 1.2
1
3
0.8
2 0.6
0.4
1
0.2
0 0
23.7 23.75 23.7 23.72 23.74 23.76
Acquisition Time (min) Acquisition Time (min)

Page 608 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7586 Propionamide, N-propyl-N-isobutyl- 58742.5 71.3 1000438-44-5 C10H21NO
Component RT: 23.7586
Counts

x102 171.1
0.9
0.8 100.0 128.0
0.7
0.6
0.5 84.1
0.4
0.3 110.1
0.2 153.1
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
Propionamide, N-propyl-N-isobutyl- (NIST20.L)
Counts

x102 72.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 57.0 86.0
29.0 128.0 171.0
0.1 41.0
15.0 100.0 114.0 142.0 156.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (23.7267-23.8083 min, 9 scans) HM.D
Counts

x102 137.1
0.9
0.8
0.7
0.6 91.1 124.0
180.1
0.5
0.4 100.1
110.0 171.1
0.3
0.2 147.0
0.1 195.1
228.1 252.9 281.1 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 23.7586 EIC Peaks
Counts

Counts

x104 Component x103 100.0

171.1 171.1
6
2.5
128.0 128.0
5
2 100.0 84.1
84.1 4 86.1
1.5
86.1 3
1
2
0.5
1
0
23.75 23.8 23.75 23.8
Acquisition Time (min) Acquisition Time (min)

Page 609 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7644 Ethene, 1-chloro-1-fluoro- 40876.8 63.0 2317-91-1 C2H2ClF
Component RT: 23.7644
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 82.1
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90
Mass-to-Charge (m/z)
Ethene, 1-chloro-1-fluoro- (NIST20.L)
Counts

x102 45.0
0.9
0.8
80.0
0.7
0.6
0.5
0.4
0.3 82.0
0.2 26.0
0.1 31.0 35.0
47.0 62.0
20.0 51.0 59.0 66.0
0
15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90
Mass-to-Charge (m/z)
+ Scan (23.7476-23.8064 min, 5 scans) HM.D
Counts

x102 137.1
0.9
0.8
0.7
0.6 91.1 124.0
180.1
0.5
0.4 82.1 100.1
171.1
0.3
111.1
0.2
147.0 195.1
0.1
228.1 252.9 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 23.7644 EIC Peaks
Counts

Counts

x104 Component x103 80.1

1.2 80.1 5 118.0

118.0 82.1
1 4
82.1 108.1
0.8
204.0 3 204.0
0.6
108.1 2
0.4
0.2 1

0 0
23.75 23.8 23.85 23.75 23.8 23.85
Acquisition Time (min) Acquisition Time (min)

Page 610 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7788 4-(1-Hydroxyallyl)-2-methoxyphenol 99670.8 72.2 112465-50-6 C10H12O3
Component RT: 23.7788
Counts

x102 137.0
0.9
0.8
180.0
0.7
0.6 124.0
0.5
0.4
0.3 91.0
0.2 103.0 119.0
131.0 147.0
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
4-(1-Hydroxyallyl)-2-methoxyphenol (NIST20.L)
Counts

x102 137.0
0.9
0.8
0.7
0.6
0.5 124.0
0.4 180.0
0.3
0.2 77.0 91.0 109.0
0.1 51.0 65.0
29.0 39.0 152.0
163.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (23.7504-23.8593 min, 11 scans) HM.D
Counts

x102 137.1
0.9
0.8
0.7
0.6 124.0
80.0 91.1 180.1
0.5
0.4 100.1
0.3 171.1
111.1
0.2 147.0
0.1 195.1
228.1 252.9 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 23.7788 EIC Peaks
Counts

Counts

x104 Component x104 137.0

6 137.0 1.6 180.0
180.0 1.4 124.0
5
124.0 1.2 91.0
4
91.0 1 119.0
3 0.8
119.0
2 0.6
0.4
1
0.2
0
23.8 23.8
Acquisition Time (min) Acquisition Time (min)

Page 611 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.7788 Conifegrol 99459.6 74.4 129350-09-0 C20H28O3
Component RT: 23.7788
Counts

x102 137.1
0.9
0.8
180.1
0.7
0.6 124.1
0.5
0.4
0.3 91.1
0.2 103.1
147.1
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Conifegrol (NIST20.L)
Counts

x102 180.0
0.9
0.8
0.7 137.0
0.6 69.0
0.5
0.4
0.3 41.0
0.2 91.0 152.0
0.1 55.0 107.0
15.0 27.0 193.0 215.0 231.0 247.0 316.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (23.7510-23.8593 min, 11 scans) HM.D
Counts

x102 137.1
0.9
0.8
0.7
0.6 124.0
80.0 91.1 180.1
0.5
0.4 100.1
0.3 171.1
111.1
0.2 147.0
0.1 195.1
228.1 252.9 326.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Component RT: 23.7788 EIC Peaks
Counts

Counts

x104 Component x104 137.1

6 137.1 1.6 180.1
180.1 1.4 124.1
5
124.1 1.2 91.1
4
91.1 1 119.0
3 0.8
119.0
2 0.6
0.4
1
0.2
0
23.8 23.8
Acquisition Time (min) Acquisition Time (min)

Page 612 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.9508 4,6-Bis(4-ethoxybenzylthio)-5- 35192.6 56.4 325957-76-4 C22H23N3O4S2
nitropyrimidine
Component RT: 23.9508
Counts

x102 135.1
0.9
0.8
0.7
0.6
0.5
85.0
0.4
107.1 187.0
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
4,6-Bis(4-ethoxybenzylthio)-5-nitropyrimidine (NIST20.L)
Counts

x102 135.0
0.9
0.8
0.7
107.0
0.6
0.5
0.4
0.3
0.2
0.1 77.0
39.0 52.0 63.0 90.0 121.0 150.0 172.0 193.0 290.0 307.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (23.8491-24.0735 min, 23 scans) HM.D
Counts

x102 83.1
0.9
0.8
0.7
0.6
0.5 110.1 135.1
0.4 94.0
0.3
0.2 159.1 178.1 195.1
0.1 217.2 241.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 23.9508 EIC Peaks
Counts

Counts

x103 Component x103 135.1

135.1 85.0
7 3.5
85.0 107.1
6 3
107.1 187.0
5 2.5
187.0
4 2
3 1.5
2 1
1 0.5
0 0
23.9 24 23.9 23.95 24 24.05
Acquisition Time (min) Acquisition Time (min)

Page 613 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
23.9914 Benzyl Benzoate 11461.6 79.9 120-51-4 C14H12O2
Component RT: 23.9914
Counts

x102 105.0
0.9
0.8
0.7
91.0
0.6
0.5
0.4
0.3 212.0
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
Benzyl Benzoate (NIST20.L)
Counts

x102 105.0
0.9
0.8
0.7
0.6
91.0
0.5
0.4 77.0
51.0
0.3
0.2 39.0 65.0 212.0
0.1 27.0 167.0
135.0 152.0 194.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (23.9715-24.0429 min, 7 scans) HM.D
Counts

x102 149.1
0.9 111.0
0.8
135.0
0.7 94.1
80.1 105.0
0.6
0.5 85.0 159.1
118.0 178.1 195.1
0.4 140.1
0.3
0.2 217.2
170.0 207.0 241.2
0.1 187.2
253.1 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 23.9914 EIC Peaks
Counts

Counts

x103 Component x103 105.0

4.5 105.0 91.0
4 91.0 3 212.0
3.5 2.5
212.0
3
2
2.5
2 1.5
1.5 1
1
0.5 0.5
0 0
23.95 24 23.95 24
Acquisition Time (min) Acquisition Time (min)

Page 614 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.0039 Benzamide, 2,3,4-trifluoro-N-(2-butyl)- 9378.7 52.9 1010463-91-1 C12H14F3NO
N-methyl-
Component RT: 24.0039
Counts

x102 159.0
0.9
0.8
0.7
0.6 217.0
0.5
241.2
0.4 170.0
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Benzamide, 2,3,4-trifluoro-N-(2-butyl)-N-methyl- (NIST20.L)
Counts

x102 159.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 216.0
0.2
0.1 131.0
29.0 42.0 56.0 70.0 81.0 108.0 140.0 172.0 190.0 230.0 245.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (23.9817-24.0327 min, 6 scans) HM.D
Counts

x102 149.1
0.9 111.0
0.8
135.0
0.7 94.1
80.1 105.0
0.6
0.5 85.0 159.1
118.0 195.1
0.4 140.1 178.1
0.3
0.2 217.2
170.0 241.2
202.0212.1
0.1 187.2 226.1 253.1 281.1
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.0039 EIC Peaks
Counts

Counts

x103 Component x103 159.0

159.0 217.0
6 3
217.0 170.0
5 2.5
241.2 241.2
4 170.0 2 216.0
3 216.0 1.5
2 1
1 0.5
0 0
24 24.02 24 24.02
Acquisition Time (min) Acquisition Time (min)

Page 615 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.0341 6-Methoxy-1-methyl-1,2,3,4- 11452.3 60.5 4593-97-9 C11H15NO2
tetrahydroisoquinolin-7-ol
Component RT: 24.0341
Counts

x102 178.1
0.9
0.8
0.7
140.1 163.0
0.6
0.5
0.4
0.3
153.1
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
6-Methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol (NIST20.L)
Counts

x102 178.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 163.0
0.2 29.0
39.0
51.0 77.0
0.1 65.0 91.0 134.0 193.0
103.0 118.0 149.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (24.0149-24.0655 min, 5 scans) HM.D
Counts

x102 149.1
0.9
0.8
0.7 111.0 135.0
0.6 82.0
0.5 94.1 118.1
0.4 164.1 178.1
0.3
0.2 207.1
0.1 195.1 219.1 241.2 280.9 327.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.0341 EIC Peaks
Counts

Counts

x103 Component x103 178.1

178.1 140.1
5 2.5
140.1 177.1
4 163.0 2 163.0
3 153.1 1.5 153.1
177.1
2
1
1
0.5
0
24.05 24.1 24.05 24.1
Acquisition Time (min) Acquisition Time (min)

Page 616 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.1190 2-Cyclohexen-1-one, 4-hydroxy-3,5,6- 867234.4 95.2 77846-84-5 C13H18O3
trimethyl-4-(3-oxo-1-butenyl)-
Component RT: 24.1190
Counts

x102 124.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 166.0
0.1 95.0 149.0
81.0 109.0 137.0 180.0 204.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)- (NIST20.L)
Counts

x102 124.0
0.9
0.8
0.7
0.6
0.5
43.0
0.4
0.3
0.2 166.0
0.1 55.0 69.0 95.0
27.0 77.0 109.0 137.0 149.0 180.0 204.0 222.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (24.0864-24.2266 min, 14 scans) HM.D
Counts

x102 124.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 166.1
0.2 80.1
95.1
0.1 109.1 134.0 151.1 180.1 195.1 213.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 24.1190 EIC Peaks
Counts

Counts

x105 Component x105 124.0

5 124.0 2.25 166.0
166.0 2 125.0
4 1.75
125.0 123.0
1.5
3 123.0 1.25 95.0

2 95.0 1
0.75
1 0.5
0.25
0
24.1 24.15 24.2 24.15 24.2
Acquisition Time (min) Acquisition Time (min)

Page 617 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2579 cis-1,4-Cyclohexanediol, O,O'- 578088.1 66.9 1000385-96-7 C10H10F6O4
bis(trifluoroacetyl)
Component RT: 24.2579
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5 97.0
0.4
0.3
0.2 123.0 213.0
0.1 89.0 133.0 159.0 195.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
cis-1,4-Cyclohexanediol, O,O'-bis(trifluoroacetyl) (NIST20.L)
Counts

x102 80.0
0.9
0.8
0.7
0.6
0.5 69.0
0.4
0.3
0.2 41.0
54.0
0.1 29.0 59.0 97.0
15.0 112.0 125.0 140.0 153.0 166.0 179.0 193.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Mass-to-Charge (m/z)
+ Scan (24.1599-24.4403 min, 27 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
97.0
0.2 213.1
0.1 123.1
91.1 147.1 177.0 195.1
241.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 24.2579 EIC Peaks
Counts

Counts

x105 Component x104 80.0

80.0 81.0
1 4.5
81.0 4 97.0
0.8 97.0 3.5 123.0
3
0.6 123.0 213.0
2.5
213.0 2
0.4
1.5
0.2 1
0.5
0 0
24.2 24.3 24.4 24.2 24.3 24.4
Acquisition Time (min) Acquisition Time (min)

Page 618 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.2784 Furazano[3,4-E][1,2,4]-triazolo[4,3- 38108.2 50.3 1000266-04-4 C5H3N7O
a]pyrazin-5-amine
Component RT: 24.2784
Counts

x102 147.0
0.9
0.8
0.7
177.0
0.6
0.5 82.0
182.0
0.4
0.3 106.0
0.2
0.1
0
55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190
Mass-to-Charge (m/z)
Furazano[3,4-E][1,2,4]-triazolo[4,3-a]pyrazin-5-amine (NIST20.L)
Counts

x102 147.0
0.9
0.8
0.7 177.0
0.6
0.5
120.0
0.4
0.3 68.0
0.2
0.1 81.0 97.0 103.0
115.0 129.0 138.0 158.0
0
55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190
Mass-to-Charge (m/z)
+ Scan (24.2164-24.3174 min, 10 scans) HM.D
Counts

x102 80.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 97.0 213.1
0.1 123.1
89.0 110.1 134.1 147.1 164.1 177.0 195.1 207.1 241.2
226.1 280.8
0
60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300
Mass-to-Charge (m/z)
Component RT: 24.2784 EIC Peaks
Counts

Counts

x104 Component x103 82.0

1 147.0 147.0
6
177.0 177.0
0.8 5
82.0 106.0
0.6 182.0 4 182.0
0.4 106.0 3
2
0.2
1
0
24.2 24.25 24.3 24.2 24.25 24.3
Acquisition Time (min) Acquisition Time (min)

Page 619 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.6518 3,5-Dimethoxy-4-hydroxyphenylacetic 9524.2 72.5 4385-56-2 C10H12O5
acid
Component RT: 24.6518
Counts

x102 168.0
0.9
0.8 212.0
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
3,5-Dimethoxy-4-hydroxyphenylacetic acid (NIST20.L)
Counts

x102 167.0
0.9
0.8
0.7
0.6 212.0
0.5
0.4
0.3
0.2
0.1 53.0 123.0
15.0 28.0 39.0 66.0 78.0 95.0 106.0 137.0 151.0 179.0 197.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (24.6244-24.7367 min, 12 scans) HM.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 85.1 133.1
0.2 115.0
0.1 146.0 161.1 195.1
227.1 253.1 270.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 24.6518 EIC Peaks
Counts

Counts

x103 Component x103 168.0

4.5 168.0 167.0

1.8
4 167.0 1.6 212.0
3.5 212.0 1.4
3 1.2
2.5 1
2 0.8
1.5 0.6
1 0.4
0.5 0.2
0 0
24.65 24.7 24.65 24.7
Acquisition Time (min) Acquisition Time (min)

Page 620 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.8859 1-t-Butyl-6,7-difluorobenzimidazole 16877.5 53.0 1314987-35-3 C11H12F2N2
Component RT: 24.8859
Counts

x102 154.1
0.9
0.8
0.7 170.0
0.6
0.5
210.1
0.4
0.3
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
1-t-Butyl-6,7-difluorobenzimidazole (NIST20.L)
Counts

x102 154.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 210.0
0.1 41.0 57.0 127.0
15.0 29.0 51.0 62.0 75.0 90.0 100.0 112.0 138.0 165.0 179.0 195.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (24.7877-24.9509 min, 17 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 83.1
0.1 115.1 171.1 213.2 256.3
146.1 239.1 281.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 24.8859 EIC Peaks
Counts

Counts

x103 Component x103 154.1

3.5 154.1 170.0

2.5
3 170.0 210.1
210.1 2
2.5
2 1.5
1.5 1
1
0.5
0.5
0 0
24.9 25 24.9 25
Acquisition Time (min) Acquisition Time (min)

Page 621 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9105 2-Decen-1-ol, (E)-, TBDMS derivative 1971081.6 60.5 1000352-66-9 C16H34OSi
Component RT: 24.9105
Counts

x102 129.0
256.0
0.9
0.8 85.0
0.7 213.0
0.6
97.0
0.5
115.0 157.0 171.0 185.0
0.4
0.3
0.2 143.0 199.0 227.0
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
2-Decen-1-ol, (E)-, TBDMS derivative (NIST20.L)
Counts

x102 75.0
0.9
0.8 213.0
0.7
0.6
0.5
0.4
0.3 129.0
101.0
0.2 115.0 143.0
41.0
0.1 29.0 55.0 67.0 89.0 183.0
15.0 157.0 199.0 255.0 270.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (24.8808-24.9815 min, 10 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
133.1
0.2 83.1
0.1 115.1 171.1 213.2 256.3
143.1 239.1 280.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 24.9105 EIC Peaks
Counts

Counts

x105 Component x104 129.0

129.0 5 256.0
5
256.0 85.0
4 4
85.0 83.0
3 213.0 3 213.0
83.0 2
2

1 1

0 0
24.8 25 25.2 24.8 25 25.2
Acquisition Time (min) Acquisition Time (min)

Page 622 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
24.9715 p-Acrylotoluidide 112832.9 64.1 7766-36-1 C10H11NO
Component RT: 24.9715
Counts

x102 107.1
0.9
0.8
0.7
0.6 161.1
0.5
0.4
0.3
0.2 177.1
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
p-Acrylotoluidide (NIST20.L)
Counts

x102 107.0
0.9
0.8
0.7 161.0
0.6
0.5
0.4
0.3
55.0
0.2
27.0 77.0
0.1 65.0 91.0 133.0
39.0 51.0 118.0 146.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
Mass-to-Charge (m/z)
+ Scan (24.8591-25.0325 min, 18 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2 85.1
0.1 115.1 213.2 256.3
149.0 171.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 24.9715 EIC Peaks
Counts

Counts

x104 Component x103 107.1

107.1 106.1
6
1.2 228.1 161.1
1 5
161.1 228.1
0.8 4
106.1 162.0
0.6 3
162.0
0.4 2
0.2 1
0 0
24.6 24.8 25 25.2 24.6 24.8 25 25.2
Acquisition Time (min) Acquisition Time (min)

Page 623 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.0067 1,3-Dioxolane, 2-phenyl-2- 38897.0 75.2 4362-19-0 C16H16O2
(phenylmethyl)-
Component RT: 25.0067
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
102.0
0.4
0.3
0.2
0.1
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
1,3-Dioxolane, 2-phenyl-2-(phenylmethyl)- (NIST20.L)
Counts

x102 149.0
0.9
0.8
0.7
0.6
0.5
0.4 105.0
0.3
0.2 77.0
0.1 51.0 91.0
27.0 39.0 65.0 82.0 115.0 126.0 139.0 165.0 178.0 195.0 207.0
0
0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (24.9917-25.0223 min, 4 scans) HM.D
Counts

x102 103.0
0.9
0.8
0.7
0.6
0.5
0.4
133.1
0.3 85.0
0.2
0.1 119.0 149.0 197.1
173.0 213.2 228.1 256.3 281.0 302.0 331.0
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.0067 EIC Peaks
Counts

Counts

x104 Component x104 149.0

149.0 102.0
2.25 1
2 102.0 105.0
1.75 105.0 0.8 150.0
1.5
150.0 0.6 302.0
1.25
1 302.0
0.4
0.75
0.5 0.2
0.25
0 0
24.6 24.8 25 25.2 25 25.05
Acquisition Time (min) Acquisition Time (min)

Page 624 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.0140 Benzonitrile, 4-[[(2.5-dioxo-1- 102628.9 62.9 99300-38-6 C12H8N2O4
pyrrolidinyl)oxy]carbonyl]-
Component RT: 25.0140
Counts

x102 130.0
0.9
0.8
197.0
0.7
0.6
0.5
102.0
0.4
0.3
0.2 144.0
118.0
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Benzonitrile, 4-[[(2.5-dioxo-1-pyrrolidinyl)oxy]carbonyl]- (NIST20.L)
Counts

x102 130.0
0.9
0.8
0.7
0.6
0.5
0.4 102.0
0.3
0.2
51.0 75.0
0.1 42.0
63.0 84.0 114.0 244.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (24.9611-25.1141 min, 16 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 85.0 133.1
0.1 117.1
149.0 173.0 197.1 228.1 256.2 281.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.0140 EIC Peaks
Counts

Counts

x104 Component x104 130.0

130.0 197.0
5 1.8
197.0 102.0
1.6
4 102.0 1.4 131.0
131.0 1.2 144.0
3 1
144.0 0.8
2
0.6
1 0.4
0.2
0
24.8 25 25.2 25 25.05 25.1
Acquisition Time (min) Acquisition Time (min)

Page 625 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.0601 1,2-Benzenediol, O-(4-methylbenzoyl)- 271571.2 64.3 1000329-76-1 C22H15F3O4
O'-(2-(trifluoromethyl)benzoyl)-
Component RT: 25.0601
Counts

x102 119.0
0.9
0.8
0.7
0.6
0.5
0.4
173.0
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
1,2-Benzenediol, O-(4-methylbenzoyl)-O'-(2-(trifluoromethyl)benzoyl)- (NIST20.L)
Counts

x102 119.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 173.0
0.1 91.0
65.0 80.0 145.0
39.0 400.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
+ Scan (25.0325-25.0835 min, 5 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 133.1
0.1 85.1
146.0 173.0 197.1 226.1 256.2 281.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.0601 EIC Peaks
Counts

Counts

x103 Component x103 119.0

119.0 167.1
7
173.0 5 173.0
6
167.1 4
5
4 3
3
2
2
1 1
0
24.6 24.8 25 25.2 24.6 24.8 25 25.2
Acquisition Time (min) Acquisition Time (min)

Page 626 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.1690 1-Hexene, 1-iodo-, (E)- 48723.5 61.0 16644-98-7 C6H11I
Component RT: 25.1690
Counts

x102 167.1
0.9 210.1
0.8
0.7
0.6
0.5 149.1
0.4
0.3
181.0
0.2
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
1-Hexene, 1-iodo-, (E)- (NIST20.L)
Counts

x102 41.0
0.9
0.8
0.7 210.0
0.6 55.0
27.0 154.0
0.5
0.4
167.0
0.3
0.2 127.0
0.1 15.0 67.0 83.0
141.0 181.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (25.0733-25.2570 min, 19 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 133.1
0.1 85.0
117.1 147.1 177.0 197.1 228.2 256.2 280.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.1690 EIC Peaks
Counts

Counts

x104 Component x103 167.1

1.8 167.1 210.1
1.6 4.5
210.1 147.1
1.4 4
149.1 3.5 149.1
1.2
1 154.1 3 154.1
0.8 2.5
147.1
2
0.6
1.5
0.4
1
0.2 0.5
0
24.8 25 25.2 25.1 25.15 25.2 25.25
Acquisition Time (min) Acquisition Time (min)

Page 627 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.1709 trans-Sinapyl alcohol 194634.1 51.8 20675-96-1 C11H14O4
Component RT: 25.1709
Counts

x102 102.0
0.9
0.8
0.7
0.6
0.5
0.4 167.1 210.1
0.3
149.1
0.2
135.1 182.1
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
trans-Sinapyl alcohol (NIST20.L)
Counts

x102 210.0
0.9
0.8 167.0
0.7
0.6
0.5
0.4
154.0
0.3 77.0
121.0 182.0
0.2 55.0 65.0 91.0 107.0 139.0
0.1 161.0
29.0 39.0 85.0
95.0 193.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Mass-to-Charge (m/z)
+ Scan (25.0733-25.2570 min, 19 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 133.1
0.1 85.0
117.1 147.1 177.0 197.1 228.2 256.2 280.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.1709 EIC Peaks
Counts

Counts

x104 Component x104 102.0

102.0 167.1
4 1
3.5 167.1 210.1
0.8
3 210.1 149.1
2.5 149.1 0.6 154.1
2
154.1
1.5 0.4
1
0.2
0.5
0
25.1 25.2 25.1 25.15 25.2 25.25
Acquisition Time (min) Acquisition Time (min)

Page 628 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.1984 1-(Thiazol-2-ylazo)-propen-2-ol 123794.9 52.1 1000185-67-4 C6H7N3OS
Component RT: 25.1984
Counts

x102 126.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
169.0
0.1 159.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
1-(Thiazol-2-ylazo)-propen-2-ol (NIST20.L)
Counts

x102 126.0
0.9
0.8
0.7 43.0
0.6
0.5
0.4
169.0
0.3 55.0
0.2 99.0
0.1 58.0
28.0
66.0 73.0 85.0 91.0 113.0 121.0 140.0 154.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Mass-to-Charge (m/z)
+ Scan (25.1462-25.2570 min, 11 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 133.1
0.1 91.1
117.1 147.1 167.1 197.1 228.2 256.3 280.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.1984 EIC Peaks
Counts

Counts

x104 Component x104 126.0

3 126.0 197.0
2.25
197.0 2 159.0
2.5
169.0 1.75 169.0
2 1.5
159.0
1.5 1.25
1
1 0.75
0.5 0.5
0.25
0
24.8 25 25.2 25.4 25.2
Acquisition Time (min) Acquisition Time (min)

Page 629 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.2011 2-(2-Methoxyethoxy)propanoic acid, 6242785.5 66.4 1000506-61-6 C9H20O4Si
TMS
Component RT: 25.2011
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 133.1
0.2
0.1 91.1 117.1
146.1 159.0 177.1 189.1 210.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
2-(2-Methoxyethoxy)propanoic acid, TMS (NIST20.L)
Counts

x102 59.0
0.9
0.8
0.7
103.0
0.6
0.5
0.4 73.0
133.0
0.3 89.0
45.0
0.2
29.0 117.0
0.1
15.0 147.0 161.0 175.0 188.0 220.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Mass-to-Charge (m/z)
+ Scan (25.1462-25.2570 min, 11 scans) HM.D
Counts

x102 103.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 133.1
0.1 91.1
117.1 147.1 167.1 197.1 228.2 256.3 280.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.2011 EIC Peaks
Counts

Counts

x105 Component x105 103.1

103.1 126.1
2 0.9
133.1 0.8 133.1
1.75
1.5 117.1 0.7 91.1
0.6
1.25 91.1 117.1
0.5
1 126.1 0.4
0.75 0.3
0.5 0.2
0.25 0.1
0
24.5 25 24.5 24.75 25 25.25
Acquisition Time (min) Acquisition Time (min)

Page 630 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.3027 N-(4-Acetylaminobutyl)-2- 227842.6 67.5 1000306-09-6 C13H26N2O
ethylpiperidine
Component RT: 25.3027
Counts

x102 126.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3 197.1
0.2
0.1 108.1
177.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
N-(4-Acetylaminobutyl)-2-ethylpiperidine (NIST20.L)
Counts

x102 197.0
0.9
0.8
0.7
0.6
0.5
0.4
126.0
0.3
0.2 30.0
41.0 55.0 72.0 84.0
0.1 114.0 226.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (25.2570-25.4814 min, 23 scans) HM.D
Counts

x102 126.1
0.9
0.8
0.7
0.6 103.1
0.5
0.4
0.3
133.1 148.1 197.1 246.2
0.2 80.1 117.0
0.1 157.1
177.0 207.1 223.1 256.1 281.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.3027 EIC Peaks
Counts

Counts

x104 Component x104 126.1

126.1 3.5 197.1
197.1 3 108.1
4
108.1 2.5 127.0
3 127.0 2 177.1
2 177.1 1.5
1
1
0.5
0
25.2 25.3 25.4 25.3 25.35 25.4 25.45
Acquisition Time (min) Acquisition Time (min)

Page 631 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.3424 9-[4-[1,3-Diphenyl-2-imidazolidinyl]- 16447.7 54.6 1000214-46-0 C28H30N8O4
2,3-O-[1-methylethylidene]-.beta.-d-
Component RT: 25.3424
Counts

x102 157.1
223.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
-25 0 25 50 75 100 125 150 175 200 225 250 275 300 325 350 375 400 425 450 475 500 525 550 575 600
Mass-to-Charge (m/z)
9-[4-[1,3-Diphenyl-2-imidazolidinyl]-2,3-O-[1-methylethylidene]-.beta.-d- (NIST20.L)
Counts

x102 223.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 77.0 104.0 148.0 174.0 202.0
43.0 261.0 291.0 318.0 348.0 395.0 423.0 512.0 542.0
0
-25 0 25 50 75 100 125 150 175 200 225 250 275 300 325 350 375 400 425 450 475 500 525 550 575 600
Mass-to-Charge (m/z)
+ Scan (25.3182-25.3896 min, 8 scans) HM.D
Counts

x102 126.1
0.9
0.8
0.7
0.6 103.0
0.5 246.2
0.4 148.1 197.1
0.3 157.1
0.2 81.0 93.0 118.1
177.0 223.1
0.1 207.0 256.1
235.1 281.1 331.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 25.3424 EIC Peaks
Counts

Counts

x104 Component x103 157.1

1 157.1 223.1
223.1 5 224.1
0.8
224.1 4
0.6
3
0.4
2
0.2 1

0 0
25.34 25.36 25.38 25.34 25.36 25.38
Acquisition Time (min) Acquisition Time (min)

Page 632 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.3896 Benzenamine, 2-[5-(4-morpholyl)-1,3,4- 67989.7 58.1 296243-94-2 C12H14N4O2
oxadiazol-2-yl]-
Component RT: 25.3896
Counts

x102 246.2
0.9
0.8
0.7 148.1
0.6
0.5
106.1
0.4
0.3 118.0
0.2
0.1 215.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Benzenamine, 2-[5-(4-morpholyl)-1,3,4-oxadiazol-2-yl]- (NIST20.L)
Counts

x102 246.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 120.0
0.2
70.0 189.0
0.1 42.0 92.0 104.0 133.0 145.0 159.0 173.0
33.0 56.0 77.0 202.0 217.0 231.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (25.3386-25.4406 min, 11 scans) HM.D
Counts

x102 126.1
106.1
0.9 246.2
148.1
0.8
0.7
0.6
0.5
0.4 80.1 157.1
93.0 118.1
0.3 223.1
0.2 177.1 197.2
0.1 256.2 281.2 330.9
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Component RT: 25.3896 EIC Peaks
Counts

Counts

x104 Component x104 246.2

246.2 1.4 148.1
4
3.5 148.1 1.2 106.1
3 106.1 1 118.0
2.5 118.0 247.2
0.8
2
247.2 0.6
1.5
1 0.4
0.5 0.2
0 0
25.4 25.35 25.4
Acquisition Time (min) Acquisition Time (min)

Page 633 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.6952 Neophytadiene 319032.7 82.9 504-96-1 C20H38
Component RT: 25.6952
Counts

x102 123.0
0.9
0.8
0.7 81.0
0.6
0.5 95.0
0.4
111.0
0.3
0.2
0.1 137.0
179.0 196.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
Neophytadiene (NIST20.L)
Counts

x102 68.0
0.9
0.8 82.0
95.0
0.7 57.0
0.6 43.0 123.0
0.5
0.4
0.3 109.0
0.2
0.1 29.0 137.0
151.0 179.0 193.0 263.0 278.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.6651-25.7569 min, 10 scans) HM.D
Counts

x102 123.1
0.9 83.1
0.8
0.7
97.1
0.6
0.5
0.4 111.1
0.3
0.2 137.1 151.1
0.1 177.0 207.0 228.1 278.3 296.2
256.2 331.1
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.6952 EIC Peaks
Counts

Counts

x105 Component x104 123.0

123.0 81.0
3.5
81.0 83.0
2 3
95.0 95.0
1.5 2.5
83.0 97.0
2
1 97.0
1.5

0.5 1
0.5
0
25.7 25.7 25.725
Acquisition Time (min) Acquisition Time (min)

Page 634 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.7911 Bis(2-ethylbutyl) ethylphosphonate 76476.7 57.4 1010510-61-1 C14H31O3P
Component RT: 25.7911
Counts

x102 111.0
0.9
0.8
0.7 137.0
125.0
0.6 151.0
0.5
0.4
0.3 195.0
0.2
165.0 183.0 266.0
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
Bis(2-ethylbutyl) ethylphosphonate (NIST20.L)
Counts

x102 111.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 43.0
0.1 55.0 65.0 93.0 125.0 137.0 195.0
151.0 165.0 177.0 249.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270
Mass-to-Charge (m/z)
+ Scan (25.7589-25.8589 min, 10 scans) HM.D
Counts

x102 80.1
95.1
0.9 108.1
0.8
0.7
0.6
0.5
0.4 135.1
0.3 222.2
121.1
0.2 150.1
264.3 278.2
0.1 163.1 193.2 210.2 235.1 249.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.7911 EIC Peaks
Counts

Counts

x104 Component x103 111.0

111.0 8 124.0
2.25
2 137.0 7 125.0
1.75 125.0 6 137.0
1.5 5
151.0 151.0
1.25
124.0 4
1
0.75 3
0.5 2
0.25 1
0
25.8 25.85 25.9 25.8 25.85 25.9
Acquisition Time (min) Acquisition Time (min)

Page 635 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8048 9-Octadecenoic acid, (E)- 803926.2 84.7 112-79-8 C18H34O2
Component RT: 25.8048
Counts

x102 83.0
97.0
0.9
0.8
0.7
0.6
0.5 111.0
0.4
123.0 264.0
0.3
0.2 138.0
151.0 166.0 220.0
0.1 180.0 193.0 256.0 282.0
232.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
9-Octadecenoic acid, (E)- (NIST20.L)
Counts

x102 55.0
0.9
0.8 69.0
83.0
0.7
97.0
0.6
0.5 43.0
0.4
0.3 111.0
0.2 123.0 264.0
137.0 151.0
0.1 165.0 180.0 193.0 207.0 222.0 235.0 282.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.7500-25.9201 min, 17 scans) HM.D
Counts

x102 80.1 95.1

0.9 108.1
0.8
0.7
0.6
0.5
0.4 135.1
0.3
121.1 222.2
0.2 150.1
0.1 163.1 210.1 264.3 278.2
185.2 241.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.8048 EIC Peaks
Counts

Counts

x105 Component x104 81.0

83.0 83.0
2 97.0 3 82.0
1.75
1.5 81.0 2.5 97.0
1.25 96.0 2 96.0
1 82.0 1.5
0.75
0.5 1
0.25 0.5
0
25.8 25.9 25.8 25.85 25.9 25.95
Acquisition Time (min) Acquisition Time (min)

Page 636 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8109 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- 927665.0 92.7 463-40-1 C18H30O2
Component RT: 25.8109
Counts

x102 93.1
0.9 80.1 108.1
0.8
0.7
0.6
0.5
0.4
121.0
0.3 135.1
0.2 222.2
149.1
0.1 278.2
163.0 182.1 209.1 235.1 249.2261.1
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
9,12,15-Octadecatrienoic acid, (Z,Z,Z)- (NIST20.L)
Counts

x102 79.0
0.9
0.8
0.7
0.6 67.0
95.0
0.5
108.0
0.4
0.3 55.0
0.2 43.0 121.0 135.0
0.1 60.0 149.0 222.0
163.0 182.0 196.0 209.0 235.0 249.0 261.0 278.0
0
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300
Mass-to-Charge (m/z)
+ Scan (25.7365-25.9099 min, 18 scans) HM.D
Counts

x102 81.1 95.1

0.9 108.1
0.8
0.7
0.6
0.5
0.4 135.1
0.3
121.1 222.2
0.2 150.1
0.1 163.1 210.1 264.3 278.2
185.2 241.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.8109 EIC Peaks
Counts

Counts

x105 Component x104 95.1

4 93.1 93.1
4
3.5 95.1 3.5 81.1
3 80.1 3 80.1
2.5 2.5
108.1 108.1
2 2
81.1
1.5 1.5
1 1
0.5 0.5
0 0
25.8 25.85 25.9 25.8 25.85 25.9
Acquisition Time (min) Acquisition Time (min)

Page 637 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8565 Benzoic acid, 2-hydroxy-3,5-dinitro- 21309.0 63.9 609-99-4 C7H4N2O7
Component RT: 25.8565
Counts

x102 210.1
0.9
0.8
0.7 228.1
0.6
0.5
0.4
169.1
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
Benzoic acid, 2-hydroxy-3,5-dinitro- (NIST20.L)
Counts

x102 210.0
0.9
0.8
0.7 228.0
0.6
0.5
0.4
0.3
62.0
0.2 44.0 53.0 152.0
90.0 118.0
0.1 38.0 78.0 194.0
107.0 136.0 164.0 180.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (25.7467-25.9099 min, 17 scans) HM.D
Counts

x102 80.1 95.1

0.9 108.1
0.8
0.7
0.6
0.5
0.4 135.1
0.3
121.1 222.2
0.2 150.1
0.1 163.1 210.1 264.3 278.2
185.2 241.2
0
60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
Mass-to-Charge (m/z)
Component RT: 25.8565 EIC Peaks
Counts

Counts

x103 Component x103 210.1

210.1 3.5 228.1
7
6 228.1 3 169.1

5 169.1 2.5
4 2
3 1.5
2 1
1 0.5
0 0
25.8 25.85 25.9 25.8 25.85 25.9
Acquisition Time (min) Acquisition Time (min)

Page 638 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8784 O-Methyl-DL-serine, N- 22712.2 58.6 1000375-99-5 C11H22N2O3
dimethylaminomethylene-, butyl ester
Component RT: 25.8784
Counts

x102 129.0
0.9
0.8 185.0
0.7
0.6
0.5
0.4
0.3
0.2 240.0
0.1
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
O-Methyl-DL-serine, N-dimethylaminomethylene-, butyl ester (NIST20.L)
Counts

x102 185.0
0.9 129.0
0.8
0.7
0.6
0.5
0.4
44.0
0.3
0.2
0.1 57.0 84.0 99.0
15.0 29.0 70.0 113.0 200.0 215.0 230.0
143.0 156.0 169.0
0
-10 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
Mass-to-Charge (m/z)
+ Scan (25.8589-26.0017 min, 15 scans) HM.D
Counts

x102 81.1
0.9
0.8
0.7 95.1
0.6
0.5 129.0
108.1
0.4 284.3
0.3 207.0
157.0
0.2 171.1 193.0 228.2
0.1 266.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8784 EIC Peaks
Counts

Counts

x104 Component x103 129.0

0.9 129.0 241.0
4.5
0.8 185.0 4 185.0
0.7 3.5
240.0 240.0
0.6 3
0.5 268.0 2.5 268.0
0.4 241.0 2
0.3 1.5
0.2 1
0.1 0.5
0 0
25.8 25.9 25.8 25.9
Acquisition Time (min) Acquisition Time (min)

Page 639 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.8801 D-Alanine, N-(2,5- 18001.6 78.1 1000347-80-2 C19H23F6NO3
ditrifluoromethylbenzoyl)-, heptyl ester
Component RT: 25.8801
Counts

x102 284.3
0.9
0.8
0.7
0.6
0.5
241.2
0.4
0.3
0.2
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, heptyl ester (NIST20.L)
Counts

x102 241.0 284.0

0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1 213.0
29.0 57.0 97.0 163.0 264.0 330.0
125.0 427.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
+ Scan (25.8589-26.0119 min, 16 scans) HM.D
Counts

x102 81.1
0.9 95.1
0.8
0.7
0.6
0.5 129.0
108.1
0.4 284.3
0.3 207.0
157.0
0.2 193.0 228.2
171.1
0.1 266.9
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.8801 EIC Peaks
Counts

Counts

x103 Component x103 284.3

284.3 3.5 241.2
6 241.2 3 285.2
5 285.2 2.5
4 2
3 1.5
2 1
1 0.5
0 0
25.9 25.95 26 25.9 25.95 26
Acquisition Time (min) Acquisition Time (min)

Page 640 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
25.9617 Succinic acid, 2-methylphenyl 4- 12036.8 60.0 1000357-54-1 C20H22O4
isopropylphenyl ester
Component RT: 25.9617
Counts

x102 136.0
191.2
0.9
0.8
0.7
0.6
0.5
0.4
219.0
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
Succinic acid, 2-methylphenyl 4-isopropylphenyl ester (NIST20.L)
Counts

x102 219.0
0.9
0.8
0.7
0.6 191.0
0.5
0.4
0.3 55.0 121.0
0.2 136.0
0.1 91.0
65.0 77.0 108.0 177.0 326.0
27.0 41.0 261.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
Mass-to-Charge (m/z)
+ Scan (25.7365-25.9915 min, 25 scans) HM.D
Counts

x102 81.1
95.1
0.9
0.8 108.1
0.7
0.6
0.5
0.4
135.1
0.3
222.2
0.2 150.1
278.2
0.1 185.1 207.1 241.2
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 25.9617 EIC Peaks
Counts

Counts

x103 Component x103 136.0

2.5 136.0 6 191.2
191.2 219.0
2 5
219.0
1.5 4
3
1
2
0.5 1
0 0
25.8 25.9 26 25.8 25.9 26
Acquisition Time (min) Acquisition Time (min)

Page 641 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.3385 5-Undecen-3-yne, (E)- 268154.8 86.8 74744-31-3 C11H18
Component RT: 26.3385
Counts

x102 80.0
150.0
0.9
0.8 93.0
0.7
0.6
0.5
0.4 107.0
0.3 121.0
0.2 135.0
0.1 115.0 161.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
5-Undecen-3-yne, (E)- (NIST20.L)
Counts

x102 79.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 41.0 91.0
29.0
0.2 65.0 150.0
55.0 107.0
0.1 121.0
34.0 46.0 128.0 135.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
Mass-to-Charge (m/z)
+ Scan (26.3019-26.4200 min, 12 scans) HM.D
Counts

x102 80.1
0.9
0.8 150.1
0.7 91.1
0.6 107.1
0.5
0.4 135.1
0.3 121.1
0.2 207.0
0.1 191.1 281.1
253.0 355.2 375.3
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 26.3385 EIC Peaks
Counts

Counts

x105 Component x104 80.0

80.0 150.0
2
1.4 150.0 1.75 93.0
1.2 93.0 1.5 91.0
1 1.25
91.0 81.0
0.8 1
81.0
0.6 0.75
0.4 0.5
0.2 0.25
0 0
26.35 26.4 26.35 26.4
Acquisition Time (min) Acquisition Time (min)

Page 642 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.4416 1,6-Heptadien-3-yne 50886.4 91.4 5150-80-1 C7H8
Component RT: 26.4416
Counts

x102 91.1
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100
Mass-to-Charge (m/z)
1,6-Heptadien-3-yne (NIST20.L)
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 39.0 65.0
0.2 63.0
27.0 51.0
0.1
29.0 41.0 74.0 77.0 86.0
0
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100
Mass-to-Charge (m/z)
+ Scan (26.4302-26.4710 min, 5 scans) HM.D
Counts

x102 91.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 207.0
0.2 80.1 118.0 184.1
150.2
0.1 264.1 281.1 375.3
239.0 331.1 355.0 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 26.4416 EIC Peaks
Counts

Counts

x104 Component x104 91.1

91.1 92.1
2 1.4
92.1 90.0
1.75
90.0 1.2 292.2
1.5
1
1.25 292.2 376.3
1 0.8
376.3
0.75 0.6
0.5 0.4
0.25 0.2
0 0
26.45 26.5 26.55 26.45 26.5 26.55
Acquisition Time (min) Acquisition Time (min)

Page 643 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.4807 2-Propanol, 1-mercapto-3-phenoxy- 74322.9 51.6 35037-09-3 C9H12O2S
Component RT: 26.4807
Counts

x102 94.0
0.9
0.8
0.7
0.6 184.0
0.5
0.4 118.0
0.3
0.2
0.1
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
2-Propanol, 1-mercapto-3-phenoxy- (NIST20.L)
Counts

x102 94.0
0.9
0.8
0.7
0.6
0.5
0.4 184.0
0.3 77.0
0.2
39.0 51.0 65.0 108.0
0.1 27.0 119.0 133.0
86.0 150.0 166.0
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200
Mass-to-Charge (m/z)
+ Scan (26.4710-26.4914 min, 2 scans) HM.D
Counts

x102 94.0
0.9
0.8 184.1
0.7
0.6 118.0
0.5
0.4 82.1
0.3 105.0 264.2
207.1
0.2 131.0
0.1 161.1 281.0
252.8 331.1 355.0 375.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 26.4807 EIC Peaks
Counts

Counts

x104 Component x104 94.0

94.0 1.2 184.0
2.5 184.0 1 93.0
2 118.0 118.0
0.8
93.0 117.0
1.5 0.6
117.0
1 0.4
0.5 0.2
0 0
26.45 26.5 26.55 26.5 26.55
Acquisition Time (min) Acquisition Time (min)

Page 644 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.6736 2-(Diethylamino)-3- 7871.4 56.2 91295-98-6 C8H13NS
methylcyclopropenethione
Component RT: 26.6736
Counts

x102 98.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 155.0
0.2
0.1
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
2-(Diethylamino)-3-methylcyclopropenethione (NIST20.L)
Counts

x102 98.0
0.9
0.8
0.7 155.0
0.6
0.5
0.4 126.0
0.3
0.2
0.1 32.0 71.0
39.0 45.0 83.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
Mass-to-Charge (m/z)
+ Scan (26.6445-26.6853 min, 5 scans) HM.D
Counts

x102 207.1
0.9
0.8
82.1
0.7
0.6
0.5 94.0 110.1
281.0
0.4
0.3 131.0
193.0
0.2 157.1
223.0 264.2
0.1 327.0 355.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 26.6736 EIC Peaks
Counts

Counts

x103 Component x103 98.0

98.0 155.0
1.75 1.4
155.0 248.0
1.5 1.2
248.0
1.25 1
1 0.8
0.75 0.6
0.5 0.4
0.25 0.2
0 0
26.65 26.7 26.75 26.65 26.7 26.75
Acquisition Time (min) Acquisition Time (min)

Page 645 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
26.8762 Bis(acetylacetonato)cobalt 5560.5 54.2 14024-48-7 C10H14CoO4
Component RT: 26.8762
Counts

x102 257.3
0.9
0.8
0.7 242.1
0.6
0.5
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
Bis(acetylacetonato)cobalt (NIST20.L)
Counts

x102 257.0
242.0
0.9 158.0
0.8
0.7
0.6
0.5
0.4
0.3 43.0
0.2
59.0 74.0 85.0 143.0
0.1 100.0 115.0 129.0
15.0 28.0 173.0 187.0 200.0 215.0 228.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280
Mass-to-Charge (m/z)
+ Scan (26.8587-26.8995 min, 4 scans) HM.D
Counts

x102 207.1
0.9 91.0
0.8 80.1
0.7
0.6 119.1
0.5 281.1
0.4
157.0
0.3 228.1
191.0 253.0
0.2
326.9 355.1
0.1 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 26.8762 EIC Peaks
Counts

Counts

x103 Component x102 257.3

257.3 242.1
1.4 5
254.0 254.0
1.2
242.1 4
1
0.8 3
0.6 2
0.4
1
0.2
0 0
26.8 26.85 26.9 26.8 26.85 26.9
Acquisition Time (min) Acquisition Time (min)

Page 646 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.7111 Hexadecanoic acid, 2-hydroxy-1- 94191.1 74.8 23470-00-0 C19H38O4
(hydroxymethyl)ethyl ester
Component RT: 27.7111
Counts

x102 98.0
239.0
0.9
0.8
0.7
84.0 134.0
0.6
0.5
0.4 112.0
0.3 257.0
0.2 299.0
182.0 270.0
0.1 230.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester (NIST20.L)
Counts

x102 98.0
0.9 239.0
0.8
0.7 57.0 74.0
0.6 43.0 134.0
84.0
0.5
0.4 112.0
0.3 257.0
0.2 299.0
154.0 270.0
0.1 29.0 182.0
227.0
283.0 312.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
Mass-to-Charge (m/z)
+ Scan (27.6851-27.7463 min, 7 scans) HM.D
Counts

x102 98.0
0.9 207.1
0.8
0.7 239.3
83.0
0.6
0.5 134.1
0.4 112.1
0.3 281.1
0.2 154.1 182.1 257.2
163.1 270.3 299.3
0.1 230.1 327.2 355.1 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 27.7111 EIC Peaks
Counts

Counts

x104 Component x103 98.0

4 98.0 239.0
3.5 239.0 5 84.0
3 84.0 4 134.0
2.5 134.0 83.0
2 3
83.0
1.5 2
1
0.5 1
0
27.7 27.75 27.8 27.7 27.72 27.74
Acquisition Time (min) Acquisition Time (min)

Page 647 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
27.7142 Phthalic acid, di(3-methylphenyl) ester 80061.1 53.7 1000315-37-3 C22H18O4
Component RT: 27.7142
Counts

x102 239.2
0.9
0.8
0.7
0.6 98.0
0.5
0.4
0.3 84.1 134.1
112.1
0.2
0.1 182.1 258.4
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
Phthalic acid, di(3-methylphenyl) ester (NIST20.L)
Counts

x102 239.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2 91.0
0.1 65.0 76.0 104.0 115.0 128.0 139.0 152.0 165.0
39.0 50.0 181.0 195.0 211.0
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
Mass-to-Charge (m/z)
+ Scan (27.6953-27.7259 min, 4 scans) HM.D
Counts

x102 98.0
0.9
0.8
0.7 239.3
0.6
84.0 134.1 207.1
0.5
0.4 112.1
0.3 281.1
0.2 154.1 182.1 257.2
168.0 270.3 299.3
0.1 227.1 327.2 355.0 405.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440
Mass-to-Charge (m/z)
Component RT: 27.7142 EIC Peaks
Counts

Counts

x104 Component x103 98.0

239.2 239.2
2.5
98.0 5 84.1
2 4
84.1 134.1
1.5 134.1 3 112.1
112.1
1 2
0.5 1

0 0
27.7 27.75 27.8 27.7 27.75 27.8
Acquisition Time (min) Acquisition Time (min)

Page 648 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.5540 Pimelic acid, decyl 3-(2- 5090.4 52.3 1010406-78-9 C27H52O5
methoxyethyl)heptyl ester
Component RT: 28.5540
Counts

x102 157.1
283.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
Pimelic acid, decyl 3-(2-methoxyethyl)heptyl ester (NIST20.L)
Counts

x102 157.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 283.0
0.2 69.0 95.0 143.0
55.0 125.0
0.1 82.0
29.0 115.0 175.0 213.0 241.0 257.0 301.0
0
0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Mass-to-Charge (m/z)
+ Scan (28.5216-28.6237 min, 11 scans) HM.D
Counts

x102 207.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3 281.1
82.1 133.0
0.2 190.9 253.0
0.1 147.1
223.1 327.0 355.1 405.1 429.0
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.5540 EIC Peaks
Counts

Counts

x103 Component x102 283.0

157.1 157.1
1
283.0 5 343.0
0.8
343.0 4
0.6 3
0.4 2
0.2 1

0 0
28.5 28.55 28.6 28.5 28.55 28.6
Acquisition Time (min) Acquisition Time (min)

Page 649 of 650 Generated at 1:19 PM on 11/3/2023

 Library Search Results - NonTarget Hits with Details
Component RT Compound Name Component Area Match Factor CAS# Formula Estimated Conc.
28.8385 dl-.alpha.-Tocopherol 63161.5 64.4 10191-41-0 C29H50O2
Component RT: 28.8385
Counts

x102 430.0
0.9 165.0
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
dl-.alpha.-Tocopherol (NIST20.L)
Counts

x102 165.0
0.9 430.0
0.8
0.7
0.6
0.5
0.4
43.0
0.3
0.2 57.0
0.1 69.0 91.0 205.0
27.0 136.0 177.0 302.0
218.0 344.0 372.0 415.0
0
-20 0 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480
Mass-to-Charge (m/z)
+ Scan (28.7257-28.9705 min, 25 scans) HM.D
Counts

x102 207.0
0.9
0.8
0.7
165.1
0.6
0.5
430.4
0.4
281.0
0.3 83.1
0.2 105.0 135.1 252.9
191.1 272.1 327.1
0.1 239.0 355.0 405.1
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460
Mass-to-Charge (m/z)
Component RT: 28.8385 EIC Peaks
Counts

Counts

x103 Component x103 165.0

8 430.0 430.0
4
7 165.0 3.5 164.0
6 164.0 3 432.0
5 2.5
432.0
4 2
3 1.5
2 1
1 0.5
0 0
28.8 28.9 28.8 28.9
Acquisition Time (min) Acquisition Time (min)

Page 650 of 650 Generated at 1:19 PM on 11/3/2023