Library Search Report

Data Path : D:\raw files\

Data File : TFA HYDROZEN.D
Acq On : 17 Oct 2022 19:50
Operator :
Sample : TFA HYDROZEN
Misc :
ALS Vial : 3 Sample Multiplier: 1

Search Libraries: C:\Database\NIST02.L Minimum Quality: 0

C:\Database\NIST14.L Minimum Quality: 0
C:\Database\W9N11.L

Unknown Spectrum: Apex minus start of peak

Integration Events: ChemStation Integrator - autoint1.e

Abundance TIC: TFA HYDROZEN.D\data.ms

1.4e+07 5.420

19.926

1.3e+07

1.2e+07

1.1e+07

1e+07

9000000

8000000

7000000
15.871

4.841
6000000

5000000

4000000

3000000

4.357
2000000
5.497

2.356
1000000
10.375
8.489 11.083
15.016
14.771
14.187
14.824
14.598
14.476 24.712
0
Time--> 4.00 6.00 8.00 10.00 12.00 14.00 16.00 18.00 20.00 22.00 24.00 26.00 28.00 30.00 32.00 34.00

default.m Tue Oct 18 12:49:50 2022 Page: 1

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 32 (2.357 min): TFA HYDROZEN.D\data.ms (-23) (-) m/z 43.20 100.00%
43.2

5000
61.2
87.2
2.20 2.40 2.60
27.2 101.1 115.0 131.3 146.1 207.1 260.4
0 m/z 61.20 26.10%
m/z--> 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
Abundance #4236: Acetic acid, 1-methylethyl ester
43.0

5000
2.20 2.40 2.60
61.0 m/z 87.20 16.96%
87.0
15.0 27.0
101.0
0
m/z--> 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
Abundance #4325: Isopropyl acetate
43.0

2.20 2.40 2.60

5000 m/z 41.20 11.48%
61.0
87.0
15.0 27.0
101.0
0
m/z--> 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
Abundance #12131: Acetic acid, 1-methylethyl ester (CAS) $$ Isopropyl acetate $$ 2-Acetoxypropane
43.0 2.20 2.40 2.60
m/z 59.20 11.14%

5000

61.0
87.0
15.0 27.0
101.0
0
m/z--> 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 2.20 2.40 2.60

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 1 at 2.357 min Area: 48799581 Area % 2.32

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 Acetic acid, 1-methylethyl ester 4236 000108-21-4 90
2 n-Propyl acetate 4160 000109-60-4 38
3 n-Propyl acetate 4162 000109-60-4 33

C:\Database\NIST14.L
1 Isopropyl acetate 4325 000108-21-4 90
2 Isopropyl acetate 4322 000108-21-4 64
3 n-Propyl acetate 4319 000109-60-4 38

C:\Database\W9N11.L
1 Acetic acid, 1-methylethyl ester... 12131 000108-21-4 90
2 Acetic acid, 1-methylethyl ester... 12122 000108-21-4 90
3 Isopropyl acetate $$ Acetic acid... 12129 000108-21-4 90

default.m Tue Oct 18 12:49:51 2022 Page: 2

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 262 (4.359 min): TFA HYDROZEN.D\data.ms (-256) (-) m/z 71.20 100.00%
71.2

43.2

5000

27.2
4.00 4.50
55.2 81.1 100.1 118.3 133.0 173.2 208.1
0 m/z 43.20 64.37%
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #6315: 1,6-Heptadien-4-ol
43.0

71.0
5000
4.00 4.50
27.0 m/z 41.20 47.77%
15.0 53.0
83.0 97.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #6612: 1,6-Heptadien-4-ol
43.0

71.0 4.00 4.50

5000 m/z 27.20 17.00%
27.0

15.0 53.0
83.0 97.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #18238: 1,6-Heptadien-4-ol
43.0 4.00 4.50
m/z 39.20 15.87%
71.0
5000

27.0

15.0 53.0
83.0 97.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 4.00 4.50

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 2 at 4.359 min Area: 48574853 Area % 2.31

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 1,6-Heptadien-4-ol 6315 002883-45-6 83
2 Butanoic acid, anhydride 28586 000106-31-0 78
3 Pentane, 3-bromo- 23009 001809-10-5 78

C:\Database\NIST14.L
1 1,6-Heptadien-4-ol 6612 002883-45-6 83
2 Propanoic acid, 2-methyl-, anhyd... 31089 000097-72-3 78
3 Pentane, 3-bromo- 24770 001809-10-5 78

C:\Database\W9N11.L
1 1,6-Heptadien-4-ol 18238 002883-45-6 83
2 1,6-Heptadien-4-ol 18240 002883-45-6 83
3 Pentane, 3-bromo- $$ 3-Bromopent... 65296 001809-10-5 78

default.m Tue Oct 18 12:49:52 2022 Page: 3

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 317 (4.837 min): TFA HYDROZEN.D\data.ms (-306) (-) m/z 98.10 100.00%
98.1

5000 81.2
41.2
53.1
69.2

29.2 4.50 5.00

128.0 145.2 209.0 m/z 97.10 50.58%
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #3122: 2-Furanmethanol
98.0

41.0
53.0 81.0
5000
69.0 4.50 5.00
29.0 m/z 81.20 49.30%
15.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #8833: 2-Furanmethanol $$ Furfuryl alcohol $$ .alpha.-Furfuryl alcohol
98.0

41.0 4.50 5.00

53.0 81.0
5000 m/z 41.20 41.04%
69.0

29.0
15.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #8842: 2-Furanmethanol (CAS) $$ Furfuryl alcohol $$ Furfuralcohol $$ Furyl alcohol
98.0 4.50 5.00
m/z 53.15 36.24%
41.0
5000 81.0
53.0
70.0
29.0

0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 4.50 5.00

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 3 at 4.837 min Area: 190444811 Area % 9.06

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 2-Furanmethanol 3029 000098-00-0 94
2 2-Furanmethanol 3024 000098-00-0 91
3 3-Furanmethanol 3025 004412-91-3 86

C:\Database\NIST14.L
1 2-Furanmethanol 3122 000098-00-0 97
2 2-Furanmethanol 3127 000098-00-0 94
3 2-Furanmethanol 3128 000098-00-0 91

C:\Database\W9N11.L
1 2-Furanmethanol $$ Furfuryl alco... 8833 000098-00-0 97
2 2-Furanmethanol (CAS) $$ Furfury... 8842 000098-00-0 94
3 2-Furanmethanol $$ Furfuryl alco... 8831 000098-00-0 94

default.m Tue Oct 18 12:49:53 2022 Page: 4

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 384 (5.420 min): TFA HYDROZEN.D\data.ms (-357) (-) m/z 71.20 100.00%
71.2

5000 43.2

31.2 5.50
57.2 84.2 102.2 115.2 131.1 141.2 173.1 202.2
0 m/z 43.20 41.69%
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #12273: 2-Furanmethanol, tetrahydro- (CAS) $$ Tetrahydrofurfuryl alcohol
71.0

43.0

5000
5.50
27.0
m/z 41.20 22.89%
57.0 85.0 99.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #12266: 2-Furanmethanol, tetrahydro- $$ Furfuryl alcohol, tetrahydro- $$ QO THFA
71.0

43.0
5.50
5000 m/z 42.20 7.96%
27.0

57.0 85.0 99.0

0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #12268: 2-Furanmethanol, tetrahydro- (CAS) $$ Tetrahydrofurfuryl alcohol
71.0 5.50
43.0 m/z 39.20 7.82%

5000

27.0

15.0 57.0 85.0 101.0

0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 5.50

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 4 at 5.420 min Area: 1172669278 Area % 55.77

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 2-Furanmethanol, tetrahydro- 4222 000097-99-4 83
2 2-Furanmethanol, tetrahydro- 4218 000097-99-4 74
3 Butanoic acid, anhydride 28586 000106-31-0 72

C:\Database\NIST14.L
1 2-Furanmethanol, tetrahydro- 4391 000097-99-4 83
2 2-Furanmethanol, tetrahydro- 4387 000097-99-4 74
3 Butanoic acid, anhydride 31049 000106-31-0 72

C:\Database\W9N11.L
1 2-Furanmethanol, tetrahydro- (CA... 12273 000097-99-4 90
2 2-Furanmethanol, tetrahydro- $$ ... 12266 000097-99-4 90
3 2-Furanmethanol, tetrahydro- (CA... 12268 000097-99-4 83

default.m Tue Oct 18 12:49:54 2022 Page: 5

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 393 (5.499 min): TFA HYDROZEN.D\data.ms (-390) (-) m/z 59.20 100.00%
59.2
43.2 75.2

5000

101.2
87.2 119.2 5.50
27.2 133.1 160.1 173.2 209.0
0 m/z 43.20 75.89%
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #23721: 4,4-Dimethoxy-2-methyl-2-butanol
59.0 75.0

43.0
5000
5.50
101.0 m/z 75.20 73.09%
31.0
15.0 85.0 115.0 133.0 147.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #62776: 4,4-Dimethoxy-2-methyl-2-butanol
59.0 75.0

43.0 5.50
5000 m/z 58.20 28.60%

101.0
31.0
15.0 85.0 115.0 133.0 147.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210
Abundance #241651: 2,5,8,11,14-Pentaoxapentadecane (CAS) $$ Tetraethylene glycol dimethyl ether
59.0 5.50
m/z 101.20 15.02%

5000
43.0
29.0
18.0 103.0
73.0 89.0 133.0
117.0 147.0 177.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 5.50

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 5 at 5.499 min Area: 27211880 Area % 1.29

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 3-Hexanol, 4-ethyl- 13214 019780-44-0 37
2 3-Hydroxy-3-methyl-2-butanone 4226 000115-22-0 35
3 Butane, 1,1,3-trimethoxy- 22082 010138-89-3 33

C:\Database\NIST14.L
1 4,4-Dimethoxy-2-methyl-2-butanol 23721 031525-67-4 45
2 3-Hexanol, 4-ethyl- 13971 019780-44-0 37
3 Pentane, 2-methoxy- 4508 006795-88-6 35

C:\Database\W9N11.L
1 4,4-Dimethoxy-2-methyl-2-butanol 62776 031525-67-4 45
2 2,5,8,11,14-Pentaoxapentadecane ... 241651 000143-24-8 38
3 3-Hexanol, 4-ethyl- $$ 4-Ethyl-3... 37578 019780-44-0 37

default.m Tue Oct 18 12:49:55 2022 Page: 6

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 737 (8.492 min): TFA HYDROZEN.D\data.ms (-726) (-) m/z 87.20 100.00%
87.2

5000 101.2
43.2

31.1 129.2 8.50

69.1
56.1 116.2 143.3
0 m/z 101.20 48.33%
m/z--> 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
Abundance #57940: 4-Octanol, 4-methyl- (CAS) $$ 4-Methyl-4-octanol $$ 2-Methyl-5-octanol
87.0
45.0 101.0

5000
8.50
69.0
129.0
m/z 43.20 40.24%
113.0 143.0
0
m/z--> 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
Abundance #322291: 2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethyl acetate
87.0

59.0 8.50
43.0
5000 m/z 45.20 15.98%

29.0 103.0
15.0 73.0 117.0 133.0 147.0 163.0175.0 205.0
0
m/z--> 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
Abundance #368190: 4-Methyl-6,6-(ethylenedioxy)heptan-1-yl mesylate
87.0 8.50
m/z 41.20 14.69%

5000 43.0

55.0 69.0 251.0

113.0 129.0 266.0
0
m/z--> 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 8.50

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 6 at 8.492 min Area: 8227613 Area % 0.39

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 1,3-Dioxolane, 2-methyl-2-(2-met... 20136 002035-08-7 43
2 4-Heptanol, 2,4-dimethyl- 20270 019549-77-0 39
3 1,3-Dioxolane, 2-ethyl-2-methyl- 7946 000126-39-6 38

C:\Database\NIST14.L
1 2-[2-[2-(2-Methoxyethoxy)ethoxy]... 110936 1000351-91-4 47
2 1,3-Dioxolane, 2-methyl-2-(2-met... 21579 002035-08-7 43
3 4-Heptanol, 2,4-dimethyl- 21718 019549-77-0 39

C:\Database\W9N11.L
1 4-Octanol, 4-methyl- (CAS) $$ 4-... 57940 023418-37-3 64
2 2-[2-[2-(2-Methoxyethoxy)ethoxy]... 322291 998322-29-1 47
3 4-Methyl-6,6-(ethylenedioxy)hept... 368190 998368-19-0 43

default.m Tue Oct 18 12:49:56 2022 Page: 7

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 953 (10.372 min): TFA HYDROZEN.D\data.ms (-948) (-) m/z 89.20 100.00%
89.2

43.2

5000
71.2 101.2
131.2

27.2 143.2 10.00 10.50

55.2 117.2 158.2 173.4 207.2 253.1
0 m/z 43.20 66.68%
m/z--> 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
Abundance #48952: Tripropyl orthoformate
43.0 89.0
131.0

5000
10.00 10.50
31.0
m/z 101.20 37.92%
15.0 59.0 73.0 105.0 189.0
147.0
0
m/z--> 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
Abundance #55715: Tripropyl orthoformate
43.0 89.0
131.0

10.00 10.50
5000 m/z 71.20 33.77%
31.0

15.0 59.0 73.0 105.0 189.0

147.0
0
m/z--> 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
Abundance #154885: Tripropyl orthoformate $$ tri-n-Propyl orthoformate
43.0 89.0 10.00 10.50
131.0
m/z 131.20 26.62%

5000
31.0

15.0 59.0 73.0 105.0 189.0

147.0
0
m/z--> 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 10.00 10.50

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 7 at 10.372 min Area: 10290878 Area % 0.49

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 Tripropyl orthoformate 48952 000621-76-1 56
2 Propane, 2,2',2''-[methylidynetr... 48962 004447-60-3 40
3 2,2-Dimethoxypropionamide 14122 1000237-69-7 9

C:\Database\NIST14.L
1 Tripropyl orthoformate 55715 000621-76-1 56
2 Propane, 2,2',2''-[methylidynetr... 55729 004447-60-3 40
3 3-Hydroxydecanoic acid 54094 033044-91-6 9

C:\Database\W9N11.L
1 Tripropyl orthoformate $$ tri-n-... 154885 000621-76-1 56
2 Tripropyl orthoformate $$ tri-n-... 154887 000621-76-1 56
3 Germacyclopent-3-ene,1,1-dimethy... 82432 001731-10-8 50

default.m Tue Oct 18 12:49:57 2022 Page: 8

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 1035 (11.085 min): TFA HYDROZEN.D\data.ms (-1019) (-) m/z 114.20 100.00%
114.2

5000
72.2

30.2 43.2 11.00

20.2 56.2 84.2 98.1 128.2 142.2 154.1 170.2 185.3
0 m/z 72.20 33.87%
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Abundance #110890: Bis(2-diisopropylaminoethyl) sulfide
114.0

5000
11.00
30.0 72.0 m/z 30.20 13.79%
44.0 127.0
56.0 84.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Abundance #147898: Bis(2-diisopropylaminoethyl) sulfide
114.0

11.00
5000 m/z 43.20 10.25%
30.0 72.0
44.0 127.0
56.0 84.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190
Abundance #55738: 1-Propanamine, N,N-dipropyl- (CAS) $$ Tri-n-propylamine $$ Tripropylamine
114.0 11.00
m/z 115.20 7.87%

5000

30.0 43.0 72.0

86.0 143.0
15.0 58.0 100.0 128.0
0
m/z--> 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 11.00

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 8 at 11.085 min Area: 9454832 Area % 0.45

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 Bis(2-diisopropylaminoethyl) sul... 110890 110501-56-9 72
2 3-Dipropylamino-1,2-propanediol 39572 060302-96-7 56
3 1-Buten-1-amine, N,N-dipropyl- 26579 088557-03-3 56

C:\Database\NIST14.L
1 Bis(2-diisopropylaminoethyl) sul... 147898 110501-56-9 72
2 3-Dipropylamino-1,2-propanediol 44092 060302-96-7 56
3 2-(Diisopropylamino)ethanethiol,... 95486 1000226-87-1 56

C:\Database\W9N11.L
1 1-Propanamine, N,N-dipropyl- (CA... 55738 000102-69-2 72
2 Bis(2-diisopropylaminoethyl) sul... 432443 110501-56-9 72
3 1,2-Bis-(2-diisopropylaminoethyl... 261939 104017-39-2 72

default.m Tue Oct 18 12:49:58 2022 Page: 9

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 1391 (14.183 min): TFA HYDROZEN.D\data.ms (-1385) (-) m/z 84.15 100.00%
84.2

5000

42.1 56.2 14.00 14.50

71.2 129.2
29.2 99.1 115.1 141.1 156.0 170.2 200.2 253.1
0 m/z 42.15 13.15%
m/z--> 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
Abundance #3941: GUANIDINE, CYANO- $$ 2-CYANOGUANIDINE $$ 1-CYANOGUANIDINE $$ ACR-H 3636
43.0 84.0

5000 68.0
14.00 14.50
m/z 56.20 11.15%
56.0
0
m/z--> 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
Abundance #62218: 2-[p-Chlorobenzyl]piperidine
84.0

14.00 14.50
5000 m/z 83.20 11.13%

56.0 125.0
41.0 68.0 99.0 111.0 138.0 151.0 166.0 180.0 209.0
0
m/z--> 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
Abundance #13096: DL-Proline, 5-oxo-
84.0 14.00 14.50
m/z 43.20 7.75%

5000
28.0 41.0
56.0
15.0 101.0 129.0
68.0
0
m/z--> 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 14.00 14.50

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 9 at 14.183 min Area: 3901089 Area % 0.19

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 DL-Proline, 5-oxo- 12401 000149-87-1 59
2 2-[p-Chlorobenzyl]piperidine 62218 063587-52-0 59
3 Azetidine, 1,1'-methylenebis[2-m... 26538 038455-30-0 50

C:\Database\NIST14.L
1 DL-Proline, 5-oxo- 13096 000149-87-1 59
2 2-[p-Chlorobenzyl]piperidine 73425 063587-52-0 59
3 Azetidine, 1,1'-methylenebis[2-m... 28712 038455-30-0 50

C:\Database\W9N11.L
1 GUANIDINE, CYANO- $$ 2-CYANOGUAN... 3941 000461-58-5 64
2 1,3,9,11,2,10-Parazabol, 2,2,10,... 631090 000149-87-1 59
3 DL-Proline, 5-oxo- $$ DL-Pyroglu... 631089 000149-87-1 59

default.m Tue Oct 18 12:49:59 2022 Page: 10

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 1425 (14.479 min): TFA HYDROZEN.D\data.ms (-1417) (-) m/z 114.20 100.00%
114.2

5000 70.2

43.2
14.50
96.1 142.1 161.1 185.3 207.1225.0 327.0 405.2
0 m/z 70.15 46.36%
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Abundance #366215: Morpholine-4-carboxylic acid, 2-formyl-6-methoxyphenyl ester
114.0

70.0
5000
14.50
151.0 265.0 m/z 43.20 20.30%
42.0
92.0 133.0 179.0 221.0 247.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Abundance #118007: Oxalic acid, monomorpholide, heptyl ester
114.0

14.50
5000 70.0 m/z 128.20 18.98%
41.0
160.0
88.0 142.0 257.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Abundance #343825: Oxalic acid, monomorpholide, heptyl ester
114.0 14.50
m/z 41.20 12.39%

5000 70.0

41.0
160.0
88.0 142.0 257.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 14.50

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 10 at 14.479 min Area: 3611530 Area % 0.17

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 Bis(diisopropylaminoethyl)disulfide 127912 065332-44-7 50
2 Morpholine-4-carboxylic acid, 2-... 97165 1000268-25-0 45
3 Methyldithiophosphonic acid, S,S... 151814 169493-13-4 40

C:\Database\NIST14.L
1 Oxalic acid, monomorpholide, non... 144869 1000309-45-1 56
2 Oxalic acid, monomorpholide, hep... 118007 1000309-44-8 56
3 Bis(diisopropylaminoethyl)disulfide 178429 065332-44-7 50

C:\Database\W9N11.L
1 Morpholine-4-carboxylic acid, 2-... 366215 998366-21-5 59
2 Oxalic acid, monomorpholide, hep... 343825 998343-82-5 56
3 Oxalic acid, monomorpholide, non... 423838 998423-83-8 56

default.m Tue Oct 18 12:50:01 2022 Page: 11

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 1439 (14.601 min): TFA HYDROZEN.D\data.ms (-1433) (-) m/z 101.15 100.00%
101.2

43.2 85.1
5000
71.2

29.2 14.50
57.2 119.2 142.3 158.1 171.1 193.1
0 m/z 85.10 53.07%
m/z--> 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
Abundance #174838: Fumaric acid, di(2-methyl-4-methoxybutyl) ester
101.0

45.0
5000 85.0
69.0 14.50
m/z 43.20 51.48%
29.0 119.0 139.0 154.0 168.0 199.0 271.0 284.0
0
m/z--> 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
Abundance #507277: Fumaric acid, di(2-methyl-4-methoxybutyl) ester
101.0

45.0 14.50
5000 85.0
m/z 71.20 32.33%
69.0

29.0 119.0 139.0 154.0 168.0 199.0 271.0 284.0

0
m/z--> 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
Abundance #507276: Fumaric acid, di(2-methyl-4-methoxybutyl) ester
101.0 14.50
m/z 41.20 26.66%
45.0
5000 85.0
69.0

29.0 119.0 139.0 154.0 168.0 199.0 271.0 284.0

0
m/z--> 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 14.50

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 11 at 14.601 min Area: 3637728 Area % 0.17

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 1,3,4-Thiadiazol-2-amine 3927 004005-51-0 35
2 trans-1-Methoxy-3-methyl-1-butene 3873 1000139-44-0 14
3 2,4-Heptanedione, 6-methyl- 18906 003002-23-1 14

C:\Database\NIST14.L
1 Fumaric acid, di(2-methyl-4-meth... 174838 1000339-21-0 59
2 Succinic acid, 3-methylbut-2-yl ... 132551 1000390-68-0 53
3 Succinic acid, 3-methylbut-2-yl ... 92912 1000329-88-3 50

C:\Database\W9N11.L
1 Fumaric acid, di(2-methyl-4-meth... 507277 998507-27-7 59
2 Fumaric acid, di(2-methyl-4-meth... 507276 998507-27-6 59
3 Succinic acid, 3-methylbut-2-yl ... 266064 998266-06-4 50

default.m Tue Oct 18 12:50:02 2022 Page: 12

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 1458 (14.766 min): TFA HYDROZEN.D\data.ms (-1452) (-) m/z 71.20 100.00%
71.2

5000
43.2 100.2

27.2 153.2 171.2 14.50 15.00

126.1 202.2 327.9
0 m/z 43.20 27.58%
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Abundance #11168: Methyl 2(Z)-Pentenyl Ether $$ Z-1-Methoxy-2-pentene $$ (2Z)-1-Methoxy-2-pentene
71.0

5000
14.50 15.00
100.0
m/z 100.20 23.61%
45.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Abundance #3697: Acetaldehyde, propylhydrazone
71.0

30.0
14.50 15.00
5000 m/z 41.20 11.98%
100.0

56.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Abundance #105488: diethyl-2-(tetrahydrofuran-2-yl)succinate
71.0 14.50 15.00
m/z 58.10 9.91%

5000

43.0
157.0
27.0 111.0 128.0 174.0 199.0
95.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 14.50 15.00

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 12 at 14.766 min Area: 3083325 Area % 0.15

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 Acetaldehyde, propylhydrazone 3566 007422-88-0 50
2 5-Methyl-4-octanone 19166 006175-51-5 47
3 3-Methoxyhex-1-ene 7272 108811-41-2 43

C:\Database\NIST14.L
1 Acetaldehyde, propylhydrazone 3697 007422-88-0 50
2 diethyl-2-(tetrahydrofuran-2-yl)... 105488 1000365-67-0 50
3 5-Methyl-4-octanone 20478 006175-51-5 47

C:\Database\W9N11.L
1 Methyl 2(Z)-Pentenyl Ether $$ Z-... 11168 998011-16-8 53
2 Acetaldehyde, propylhydrazone $$... 10592 007422-88-0 50
3 5-Methyl-4-octanone 54697 006175-51-5 47

default.m Tue Oct 18 12:50:03 2022 Page: 13

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 1465 (14.827 min): TFA HYDROZEN.D\data.ms (-1462) (-) m/z 101.15 100.00%
101.2

5000 85.2
43.2

29.2 55.2 69.1 14.50 15.00

124.0 142.1 154.2 177.1 195.0 207.2 253.1
0 m/z 85.15 45.36%
m/z--> 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
Abundance #57045: Butanoic acid, 4-[(tetrahydro-2H-pyran-2-yl)oxy]-, methyl ester
101.0
85.0

59.0
5000
41.0 14.50 15.00
29.0 m/z 43.20 33.22%
71.0 117.0 130.0 144.0
0
m/z--> 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
Abundance #132523: Succinic acid, 3-methylpentyl pentyl ester
101.0

85.0 14.50 15.00

5000 m/z 41.20 19.04%
43.0

55.0 69.0 119.0 171.0

29.0 189.0
144.0 158.0 203.0 215.0 243.0
0
m/z--> 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
Abundance #146085: Succinic acid, 3,3-dimethylbut-2-yl hexyl ester
101.0 14.50 15.00
m/z 84.20 16.67%

5000 85.0

185.0
43.0 119.0
29.0 57.0 69.0 158.0 203.0 230.0 271.0
0
m/z--> 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 14.50 15.00

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 13 at 14.827 min Area: 2906010 Area % 0.14

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 Butanoic acid, 4-[(tetrahydro-2H... 57045 093691-87-3 78
2 1,3-Dioxolane, 4,5-dimethyl-2-pe... 124098 056599-61-2 37
3 Butyric acid, 3-hydroxy-2-isopro... 29774 1000153-21-2 33

C:\Database\NIST14.L
1 Succinic acid, 3-methylpentyl pe... 132523 1000349-53-1 78
2 Succinic acid, 3,3-dimethylbut-2... 146085 1000349-51-1 78
3 Butanoic acid, 4-[(tetrahydro-2H... 66326 093691-87-3 78

C:\Database\W9N11.L
1 Succinic acid, 3,3-dimethylbut-2... 426963 998426-96-3 78
2 Succinic acid, 3-methylpentyl pe... 387182 998387-18-2 78
3 Succinic acid, 3,3-dimethylbut-2... 426962 998426-96-2 78

default.m Tue Oct 18 12:50:04 2022 Page: 14

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 1487 (15.019 min): TFA HYDROZEN.D\data.ms (-1479) (-) m/z 71.20 100.00%
71.2

5000
43.2

58.1 100.1 171.1 15.00

29.2 111.1 153.2
83.1 126.2 139.0 185.3196.3 253.0
0 m/z 43.20 28.43%
m/z--> 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
Abundance #19216: 3-Heptanone, 2,4-dimethyl-
71.0
43.0

5000
15.00
100.0 m/z 100.10 13.03%
27.0 55.0 142.0
85.0 113.0
0
m/z--> 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
Abundance #20528: 3-Heptanone, 2,4-dimethyl-
71.0
43.0
15.00
5000 m/z 41.20 11.69%

100.0
27.0 55.0 142.0
85.0 113.0
0
m/z--> 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
Abundance #54526: 3-Heptanone, 2,4-dimethyl- $$ 2,4-Dimethyl-3-heptanone
71.0 15.00
43.0
m/z 58.10 9.30%

5000

100.0
27.0 55.0 142.0
85.0 113.0
0
m/z--> 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 15.00

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 14 at 15.019 min Area: 3729929 Area % 0.18

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 3-Heptanone, 2,4-dimethyl- 19216 018641-71-9 53
2 2,2'-Bifuran, octahydro- 18876 001592-33-2 50
3 2-Furanmethanol, tetrahydro-, ac... 19849 000637-64-9 50

C:\Database\NIST14.L
1 3-Heptanone, 2,4-dimethyl- 20528 018641-71-9 53
2 2-Furanmethanol, tetrahydro-, ac... 21225 000637-64-9 50
3 2,2'-Bifuran, octahydro- 20171 001592-33-2 50

C:\Database\W9N11.L
1 3-Heptanone, 2,4-dimethyl- $$ 2,... 54526 018641-71-9 53
2 1-Penten-3-ol, 2-methyl- $$ 2-Me... 10959 002088-07-5 53
3 2-Furanmethanol, tetrahydro-, ac... 56599 000637-64-9 50

default.m Tue Oct 18 12:50:05 2022 Page: 15

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 1585 (15.872 min): TFA HYDROZEN.D\data.ms (-1575) (-) m/z 156.15 100.00%
156.2

5000

43.2 70.2
114.2 15.50 16.00
96.2 138.2 184.2 209.2 227.3 285.1 405.1 m/z 70.20 16.93%
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Abundance #219841: l-Proline, N-propoxycarbonyl-, dodecyl ester
156.0

5000
15.50 16.00
70.0 m/z 43.20 12.42%
43.0 114.0
96.0 183.0 202.0 282.0 369.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Abundance #237023: d-Proline, n-propoxycarbonyl-, tetradecyl ester
156.0

15.50 16.00
5000 m/z 157.20 10.56%

70.0
43.0 114.0
183.0 202.0 310.0 397.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400
Abundance #185133: d-Proline, n-propoxycarbonyl-, nonyl ester
156.0 15.50 16.00
m/z 114.20 9.26%

5000

70.0
43.0 114.0
96.0 202.0 240.0 327.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 15.50 16.00

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 15 at 15.872 min Area: 228009844 Area % 10.84

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 1-Methyl-5,6-diaminouracil 27294 006972-82-3 50
2 N-Acetyl-veratramine 164485 1000256-72-3 42
3 4-Fluoroveratrole 27598 000398-62-9 39

C:\Database\NIST14.L
1 l-Proline, N-propoxycarbonyl-, d... 219841 1000313-70-9 72
2 d-Proline, n-propoxycarbonyl-, t... 237023 1000320-82-9 72
3 d-Proline, n-propoxycarbonyl-, n... 185133 1000320-82-6 72

C:\Database\W9N11.L
1 d-Proline, n-propoxycarbonyl-, n... 534877 998534-87-7 72
2 d-Proline, n-propoxycarbonyl-, o... 499861 998499-86-1 72
3 l-Proline, N-propoxycarbonyl-, t... 649388 998649-38-8 72

default.m Tue Oct 18 12:50:06 2022 Page: 16

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 2051 (19.927 min): TFA HYDROZEN.D\data.ms (-2027) (-) m/z 198.25 100.00%
198.3

5000

43.2 20.00
27.2 70.2 85.2 114.2
129.2
154.2 183.2 224.2 240.3 269.3 285.1 312.1
0 m/z 43.20 13.12%
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Abundance #176293: IMIDAZO[1,2-B]ISOQUINOLINE-5,10-DIONE
198.0

170.0
5000
76.0 20.00
50.0
104.0 m/z 199.30 12.81%
142.0
28.0 127.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Abundance #185168: 2-Aminocaprylic acid, N-allyloxycarbonyl-, hexyl ester
198.0

20.00
5000 154.0
m/z 85.20 6.13%

41.0
70.0 85.0 114.0 242.0 327.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
Abundance #534916: 2-Aminocaprylic acid, N-allyloxycarbonyl-, hexyl ester
198.0 20.00
m/z 114.20 5.03%

5000 154.0

41.0
70.0 85.0 114.0 242.0 327.0
0
m/z--> 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 20.00

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 16 at 19.927 min Area: 336405874 Area % 16.00

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 Dibenzofuran, 2-methoxy- 54839 020357-70-4 59
2 (1,1'-Biphenyl)-3-carboxylic acid 54854 000716-76-7 50
3 Benzene, 1-fluoro-4-(2-phenyleth... 54948 000718-25-2 50

C:\Database\NIST14.L
1 1-Aminocyclopentanecarboxylic ac... 185183 1000329-14-2 64
2 2-Aminocaprylic acid, N-allyloxy... 185168 1000325-40-0 64
3 1-Aminocyclopentanecarboxylic ac... 219895 1000329-14-5 59

C:\Database\W9N11.L
1 IMIDAZO[1,2-B]ISOQUINOLINE-5,10-... 176293 998176-29-3 72
2 2-Aminocaprylic acid, N-allyloxy... 534916 998534-91-6 64
3 2-Methyl-4'-methoxybiphenyl 178204 998178-20-4 64

default.m Tue Oct 18 12:50:07 2022 Page: 17

 Library Search Report - ChemStation Integrator

Unknown Spectrum based on Apex minus start of peak

Abundance Scan 2601 (24.713 min): TFA HYDROZEN.D\data.ms (-2593) (-) m/z 73.20 100.00%
73.2

147.1 355.1
221.1
281.1
5000
429.2
503.2
28.2 325.0 398.9 24.50 25.00
117.1 191.1 251.1 461.1 577.1
0 m/z 147.05 70.13%
m/z--> 50 100 150 200 250 300 350 400 450 500 550 600 650
Abundance #819400: SILICONE OIL $$ SILIKONFETT SE30 (GREVELS)
73.0

147.0 221.0
5000 355.0
281.0 24.50 25.00
429.0
m/z 355.10 68.92%
26.0 503.0
111.0 181.0 325.0 577.0
251.0 387.0 459.0 534.0 652.0
0
m/z--> 50 100 150 200 250 300 350 400 450 500 550 600 650
Abundance #272790: Cyclooctasiloxane, hexadecamethyl-
73.0
355.0

147.0 24.50 25.00

221.0
5000 401.0
m/z 221.10 58.62%
281.0

489.0 577.0
0
m/z--> 50 100 150 200 250 300 350 400 450 500 550 600 650
Abundance #798044: Cyclooctasiloxane, hexadecamethyl- $$ Hexadecamethyl-cyclooctasioxane
73.0 24.50 25.00
355.0
m/z 281.10 51.69%
147.0
221.0
5000 281.0 401.0

489.0 577.0
0
m/z--> 50 100 150 200 250 300 350 400 450 500 550 600 650 24.50 25.00

Data File: D:\raw files\TFA HYDROZEN.D

Sample : TFA HYDROZEN

Peak Number: 17 at 24.713 min Area: 1625577 Area % 0.08

The 3 best hits from each library. Ref\# CAS\# Qual

---------------------------------------------------------------------
C:\Database\NIST02.L
1 Cyclooctasiloxane, hexadecamethyl- 172341 000556-68-3 47
2 Cyclononasiloxane, octadecamethyl- 173701 000556-71-8 35
3 Benzeneacetic acid, .alpha.,3,4-... 166490 037148-65-5 35

C:\Database\NIST14.L
1 Cyclooctasiloxane, hexadecamethyl- 272790 000556-68-3 47
2 Propanoic acid, 2-(3-acetoxy-4,4... 250897 1000194-01-2 35
3 3,4-Dihydroxymandelic acid, 4TMS... 261738 037148-65-5 35

C:\Database\W9N11.L
1 SILICONE OIL $$ SILIKONFETT SE30... 819400 000000-00-0 68
2 Cyclooctasiloxane, hexadecamethy... 798044 000556-68-3 47
3 Tetracosamethyl-cyclododecasiloxane 817212 018919-94-3 46

default.m Tue Oct 18 12:50:08 2022 Page: 18