RT: 100 17.36 NL: 1.27E7 Tic F: Ms Vuong1-17-10 (2) : D:/GCMS Sample/... /vuong/vuong1-17-10 (2) 10/17/2014 6:32:12 PM

Data File:
Original Data Path:

Current Data Path:
Sample Type:
Sample ID:
Sample Name:
Operator:
Acquisition Date:
Run Time (min):
Comments:
Vial:
Injection Volume (l):
Scans:
Low Mass (m/z):
High Mass (m/z):
Sample Volume (l):
Sample Weight:
ISTD Amount:
Calibration Level:
Dilution Factor:
Instrument Method:
Processing Method:
Calibration File:
Revision:
Barcode:
Barcode Status:
Study
Client
Laboratory
Company
Phone
vuong1-17-10(2).RAW
Unknown
1
MAT-5000
10/17/14 18:32:12
20.02
32
1.00
3096
25.00
300.00
0.00
0.00
0.000
1.00
C:\GCMS sample\GTBE\acetin2.meth
None
None
1.4 SR1
N/A
Barcode Not Read
D:\GCMS sample\...\Vuong\vuong1-17-10(2)
10/17/2014 6:32:12 PM
RT: 0.00 - 26.02
NL:
1.27E7
TIC F: MS
vuong1-1710(2)
17.36
100
90
R e la tiv e A b u n d a n c e
80
70
60
50
40
20.14
30
21.60
20
17.53
10
6.41
0
0
7.98
12.41 12.94
21.91
23.89
14.89
10
15
20
25
Time (min)
ID
RT
12.95
Peak Area
945692
Peak Height
142516
Area %
0.77
14.89
17.36
17.53
17.80
18.36
18.66
20.14
20.38
20.72
20.90
21.60
21.90
22.18
22.55
23.90
24.38
24.69
24.93
25.49
381898
56520856
5129102
4532724
288528
545644
14134240
469705
317888
486820
20811406
4242541
4149517
1084618
2219252
1514884
1168102
2099033
1011310
49718
11004711
968642
799555
61071
110056
3012089
81112
46162
64970
2534251
631667
514679
58260
336302
202393
109900
183841
92430
0.31
46.31
4.20
3.71
0.24
0.45
11.58
0.38
0.26
0.40
17.05
3.48
3.40
0.89
1.82
1.24
0.96
1.72
0.83
RT: 12.35 - 13.81 SM: 15G

RT: 12.95
100
80
20
13.77
12.73
40
13.47
60
12.41
Relative Abundance
NL:
1.76E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
0
12.4
12.6
12.8
Compound Structure
13.0
13.2
Time (min)
13.4
13.6
13.8
Hit Spectrum
Acetic acid
Ethanoic acid
43
100
Relative Abund ance
45
80
60
60
40
15
20
16
29
28 31
42
41
46 47
0
20
OH
40
m/z
61
60
Acetic acid
Ethanoic acid
43
100
O
Relative Abund ance
45
80
60
60
40
15
20
16 28
29
31
42
41
0
OH
20
40
m/z
46
61
60
Acetic acid
Ethanoic acid
43
100
Relative Abund ance
OH
45
80
60
60
40
15
42
20
29
31
16 28
41
46 47
0
20
40
m/z
61
60
Acetic acid
Ethanoic acid
43
100
Relative Abund ance
45
80
60
60
40
15
42
20
29
31
16 28
41
0
20
OH
46 47
40
m/z
61
60
Acetic acid, anhydride with formic acid

Acetic formic anhydride
Relative Abund ance
43
100
80
45
60
40
20
60
28
29
31
42
40 41
30
Name
Acetic acid
Acetic acid
Acetic acid
Acetic acid
Acetic acid,
anhydride with
formic acid
Molecular Formula
C2H4O2
C2H4O2
C2H4O2
C2H4O2
C3H4O3
MolecularWeight
60
60
60
60
88
RSI
932
906
870
870
874
40
m/z
46
61
50
60
SI
874
850
823
823
817
Relative Abundance
vuong1-17-10(2) #986 RT: 12.95 AV: 1 NL: 6.41E4

F: + c Full ms [ 25.00-300.00]
43.03
100
80
60
40
60.03
20
73.17
0
50
103.19
100
148.97
150
178.04
207.21
200
m/z
239.25
250
265.43
300
RT: 14.23 - 15.52 SM: 15G
15.29
60
40
15.40
RT: 14.89
14.60
80
14.32
Relative Abundance
100
NL:
9.02E4
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
20
0
14.4
14.6
14.8
15.0
Time (min)
Compound Structure
15.2
15.4
Hit Spectrum
1,3-Dioxolane-4-methanol, 2,2-dimethyl-, acetate
100
Relative Abund ance
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl acetate #
43
80
60
40
159
101
20
57 72
99
102 117 145 161
0
50
100
m/z
150
2-Dimethyl(isopropyl)silyloxymethyltetrahydrofurane
75
Si
Relative Abund ance
100
80
60
40
43
159
59
101
20
117 141
160
0
50
100
m/z
187
150
1-Dimethylthexylsilyloxyhexane
159
Si
Relative Abund ance
100
80
75
60
40
20
41 43
84 89
101
145 160
161 173 229
100
200
m/z
2-Ethyl(dimethyl)silyloxymethyltetrahydrofuran
71
Relative Abund ance
100
O
O
Si
80
75
60
159
40
43 59
20
45
101
50
100
m/z
89
129 141
173
0
150
Eicosanoic acid, 2,3-bis(acetyloxy)propyl ester

2,3-Bis(acetyloxy)propyl icosanoate #
Relative Abund ance
100
O
O
O
O
43
80
60
159
40
20
57
84
98
117
158
171 177
100
296 295
200
m/z
Name
1,3-Dioxolane-4methanol, 2,2dimethyl-, acetate
2Dimethyl(isopropy
l)silyloxymethyltet
rahydrofurane
1Dimethylthexylsily
loxyhexane
2Ethyl(dimethyl)sil
yloxymethyltetrah
ydrofuran
Eicosanoic acid,
2,3bis(acetyloxy)prop
yl ester
Molecular Formula
C8H14O4
MolecularWeight
174
RSI
784
SI
731
C10H22O2Si
202
667
640
C14H32OSi
244
653
634
C9H20O2Si
188
656
630
C27H50O6
470
661
627
Relative Abundance
vuong1-17-10(2) #1269 RT: 14.89 AV: 1 NL: 2.85E4

F: + c Full ms [ 25.00-300.00]
43.09
100
80
60
40
20
159.20
57.07
101.16
0
50
100
131.18
179.23
150
207.20 231.28
200
m/z
267.23
250
300
RT: 16.74 - 17.98 SM: 15G

RT: 17.36
100
80
60
16.8
17.0
17.2
Compound Structure
17.4
Time (min)
17.80
17.08
17.6
17.8
Hit Spectrum
Ethanol, 2-(2-butoxyethoxy)Butoxyethoxyethanol
OH
O
Relative Abund ance
45
100
57
80
60
29
40
75
87 89
59
100
20
0
50
100
m/z
132 163
150
OH
Relative Abund ance
O
O
45
100
57
80
60
29
41
40
27
20
75
15
87 89
100 132
50
100
m/z
OH
O
45
100
Relative Abund ance
16.86
20
17.53
40
16.79
Relative Abundance
NL:
1.11E7
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
57
80
60
29
41
40
27
20
75
15
87 89
100 132
50
100
m/z
45 57
Relative Abund ance
100
OH
O
80
60
40
29 41
20
27
75
87 89
100 132
131
59
0
50
100
m/z
Relative Abund ance
100
OH
O
45
57
80
60
40
29
75
20
59
87 89
0
50
100 132
147
100
m/z
Name
Ethanol, 2-(2butoxyethoxy)Ethanol, 2-(2butoxyethoxy)Ethanol, 2-(2butoxyethoxy)Ethanol, 2-(2butoxyethoxy)Ethanol, 2-(2butoxyethoxy)-
Molecular Formula
C8H18O3
MolecularWeight
162
RSI
813
SI
794
C8H18O3
162
806
792
C8H18O3
162
806
792
C8H18O3
162
793
790
C8H18O3
162
790
787
Relative Abundance
vuong1-17-10(2) #1642 RT: 17.36 AV: 1 NL: 2.42E6

F: + c Full ms [ 25.00-300.00]
45.05
100
80
60
57.15
40
72.14
20
129.25
0
50
100
163.18
150
211.06
200
m/z
242.10
250
300
RT: 16.98 - 18.15 SM: 15G
17.36
100
80
40
20
0
17.0
17.2
17.4
Compound Structure
17.80
RT: 17.53
60
17.08
17.6
Time (min)
17.8
18.0
Hit Spectrum
Propane, 1,1-dipropoxy-
100
Relative Abund ance
Propionaldehyde, dipropyl acetal
43 59
80
60
101
40
20
41
58
89
47 60
131
75
0
50
102
159
100
m/z
150
Propane-1,1-diol diacetate
1-(Acetyloxy)propyl acetate #
43
100
Relative Abund ance
80
60
40
20
57
29
0
101
100 103
59
50
131
100
m/z
2-Ethyl-4,6-dimethyl-1,3,5-trioxane
45
100
Relative Abund ance
Relative Abundance
NL:
1.11E7
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
80
59
43
60
57
40
20
29
27
89
60 87
101 103
117
0
50
100
m/z
131 145
1,3-Dioxolane-2-methanol, 2,4-dimethyl(2,4-Dimethyl-1,3-dioxolan-2-yl)methanol #
43
100
Relative Abund ance
OH
80
60
40
20
101
58
31 41
57 59
27
61 87
50
102 117
100
m/z
Hexane-1,3,4-triol, 3,5-dimethylFormula C8H18O3, M W 162, CAS# NA, Entry# 7695
Relative Abund ance
100
OH
OH
OH
43
80
60
40
20
71
55
0
50
Name
Propane, 1,1dipropoxyPropane-1,1-diol
diacetate
2-Ethyl-4,6dimethyl-1,3,5trioxane
1,3-Dioxolane-2methanol, 2,4dimethylHexane-1,3,4-triol,
3,5-dimethyl-
73
89
101 117
129
100
m/z
161
150
Molecular Formula
C9H20O2
MolecularWeight
160
RSI
791
SI
697
C7H12O4
160
723
686
C7H14O3
146
698
686
C6H12O3
132
691
681
C8H18O3
162
723
666
Relative Abundance
vuong1-17-10(2) #1672 RT: 17.53 AV: 1 NL: 3.44E5

F: + c Full ms [ 25.00-300.00]
43.02
100
80
60
101.09
40
20
57.14
89.16
131.04
166.24
0
50
100
150
207.13
200
m/z
250
300
RT: 17.15 - 18.47 SM: 15G
17.36
100
80
20
0
17.2
17.4
17.6
Compound Structure
17.8
Time (min)
18.0
18.2
18.4
Hit Spectrum
100
43
O
Relative Abund ance
18.36
40
18.20
RT: 17.80
60
17.53
Relative Abundance
NL:
1.11E7
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
O
Si
80
60
73
40
58
20
57 61
76 101
50
131
103
75
104
132
147
100
m/z
43
100
Relative Abund ance
80
60
40
20
57
29
0
101
100 103
59
50
131
100
m/z
M ethane, dipropoxy-
43
100
Relative Abund ance
Propane, 1,1'-[methylenebis(oxy)]bis-
80
73
60
40
27
29
20
15
44
55
74
50
103
100
m/z
131
100
43
Relative Abund ance
80
60
40
20
0
44
57
58 61
89
50
101
103 117 131
100
m/z
Acetic acid, (1-methylethoxy)-, 1-methylethyl ester

Acetic acid, isopropoxy-, isopropyl ester
43
Relative Abund ance
100
O
O
80
60
40
20
59 73
27
41
75
102
0
50
Name
1,2-Dioxetane,
3,4,4-trimethyl-3[[(trimethylsilyl)ox
y]methyl]Propane-1,1-diol
diacetate
Methane,
dipropoxyPropane-1,1-diol
diacetate
Acetic acid, (1methylethoxy)-, 1methylethyl ester
100
m/z
103
121
150
Molecular Formula
C9H20O3Si
MolecularWeight
204
RSI
658
SI
653
C7H12O4
160
668
650
C7H16O2
132
644
637
C7H12O4
160
698
635
C8H16O3
160
643
633
Relative Abundance
vuong1-17-10(2) #1720 RT: 17.80 AV: 1 NL: 3.95E5

F: + c Full ms [ 25.00-300.00]
43.02
100
80
60
40
20
61.05
103.14
89.14
131.19
165.21
0
50
100
150
213.10
200
m/z
282.07
250
300
RT: 17.78 - 18.99 SM: 15G
17.80
18.91
20
18.66
40
18.53
60
RT: 18.36
80
18.20
Relative Abundance
100
NL:
9.13E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
0
17.8
18.0
18.2
Compound Structure
18.4
Time (min)
18.6
18.8
Hit Spectrum
2-Diisopropylsilyloxypropane
Diisopropylsilyl isopropyl ether #
61
Relative Abund ance
100
O
SiH
80
60
40
45
131
43
89
20
73
103
117
0
50
132
100
m/z
174
150
Diisopropyl(propoxy)silane
61
100
HSi
Relative Abund ance
103
80
60
45
131
40
20
59
87
89
104
117
0
50
132
100
m/z
174
150
Heptaethylene glycol
3,6,9,12,15,18-Hexaoxaeicosane-1,20-diol
OH
Relative Abund ance
HO
100
45
80
60
40
20
89
87
133
0
100
177 175 239 283

200
m/z
Relative Abund ance
100
O
O
O
OH
45
80
60
71
40
20
101
61
131
82
115
143 172 203
100
200
m/z
Octaethylene glycol
HO
Relative Abund ance
100
OH
45
80
60
40
20
89
87
133
147 177 207
100
283
200
m/z
Name
2Diisopropylsilylox
ypropane
Diisopropyl(propo
xy)silane
Heptaethylene
glycol
Acetic acid, 1-(2hydroxy-1-methylethyl)-3methoxymethoxy2-methyl-propyl
ester
Octaethylene
glycol
Molecular Formula
C9H22OSi
MolecularWeight
174
RSI
713
SI
654
C9H22OSi
174
707
641
C14H30O8
326
663
639
C11H22O5
234
653
634
C16H34O9
370
668
634
Relative Abundance
vuong1-17-10(2) #1811 RT: 18.36 AV: 1 NL: 4.62E4

F: + c Full ms [ 25.00-300.00]
43.04
100
80
60
40
131.18
61.13
20
73.15
103.15
117.16
0
50
100
147.17
177.21
150
207.17
200
m/z
245.05
250
272.43
300
18.53
60
18.91
18.36
80
18.20
Relative Abundance
100
NL:
2.33E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
19.17
RT: 18.66
RT: 18.08 - 19.30 SM: 15G
40
20
0
18.2
18.4
18.6
18.8
Time (min)
Compound Structure
19.0
19.2
Hit Spectrum
1,4,7,10,13,16-Hexaoxacyclooctadecane
Ethylene oxide cyclic hexamer
Relative Abund ance
45
100
80
60
40
43
89
28
73
20
101
133
134 177 189
100
m/z
200
2-Propanol, 1-(1-methylethoxy)2-Propanol, 1-isopropoxy-
45
100
Relative Abund ance
43
80
60
59
40
73
31 41
20
HO
0
75
58
46
61
87
50
103 101
100
m/z
1,4,7,10,13,16,19-Heptaoxa-2-cycloheneicosanone
O
O
O
O
45
100
Relative Abund ance
1,4,7,10,13,16,19-Heptaoxacyclohenicosan-2-one #
80
60
40
20
43
28
103
73 87
58
133
O
0
100
147
161
191
200
m/z
235
15-Crown-5
1,4,7,10,13-Pentaoxacyclopentadecane
Relative Abund ance
45
100
80
60
40
43
89
28
58
20
73
133
101 117
134
0
50
100
m/z
177
150
Relative Abund ance
45
100
80
60
40
20
89
43
28
73
101
0
50
Name
1,4,7,10,13,16Hexaoxacycloocta
decane
2-Propanol, 1-(1methylethoxy)1,4,7,10,13,16,19Heptaoxa-2cycloheneicosanon
e
15-Crown-5
decane
133
134 177 178 221
100
150
m/z
200
Molecular Formula
C12H24O6
MolecularWeight
264
RSI
757
SI
707
C6H14O2
118
760
694
C14H26O8
322
748
693
C10H20O5
C12H24O6
220
264
742
729
686
684
Relative Abundance
vuong1-17-10(2) #1860 RT: 18.66 AV: 1 NL: 5.02E4

F: + c Full ms [ 25.00-300.00]
43.09
100
80
60
40
58.14
20
89.15
117.19
0
50
100
159.23
150
207.20
200
m/z
279.53
250
300
RT: 19.50 - 20.81 SM: 15G

RT: 20.14
100
80
60
20.72
20.50
19.94
20
20.38
40
19.67
Relative Abundance
NL:
3.21E6
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
0
19.6
19.8
20.0
Compound Structure
20.2
Time (min)
20.4
20.6
20.8
Hit Spectrum
1,2,3-Propanetriol, diacetate
Acetin, di-
OH
Relative Abund ance
43
100
80
60
40
20
0
15 29
44 73 86
50
103
116
100
145
146
150
m/z
Triacetin
1,2,3-Propanetriol, triacetate
43
100
O
O
Relative Abund ance
O
80
60
40
20
O
0
73 86
42 44
50
103
116
100
m/z
145
117 146
150
Triacetin
43
100
Relative Abund ance
O
80
60
40
20
15
0
44
50
73 86
103
116
100
m/z
145
146
150
Acetin, di-
Relative Abund ance
43
100
OH
80
60
40
103
20
15
44
74 86
116
145
146
0
50
100
m/z
150
Triacetin
43
100
Relative Abund ance
O
O
80
60
40
20
15
0
44
50
Name
1,2,3-Propanetriol,
diacetate
Triacetin
Triacetin
1,2,3-Propanetriol,
diacetate
Triacetin
73 86
103
116
100
m/z
145
146
150
Molecular Formula
C7H12O5
MolecularWeight
176
RSI
877
SI
861
C9H14O6
C9H14O6
C7H12O5
218
218
176
852
846
837
843
837
837
C9H14O6
218
846
837
Relative Abundance
vuong1-17-10(2) #2103 RT: 20.14 AV: 1 NL: 2.05E6

F: + c Full ms [ 25.00-300.00]
43.02
100
80
60
40
103.10
20
74.17
116.08
145.11
0
50
100
173.35
150
209.10
200
m/z
250
300
RT: 19.81 - 21.06 SM: 15G
20.14
100
80
20.90
20
20.72
40
20.50
RT: 20.38
60
19.94
Relative Abundance
NL:
3.21E6
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
0
20.0
20.2
Compound Structure
20.4
Time (min)
20.6
20.8
21.0
Hit Spectrum
Hexaethylene glycol monododecyl ether

Hexaethylene glycol mono-n-dodecyl ether
Relative Abund ance
HO
100
45
80
60
89
40
20
133
177 166 257 283 407 451
200
m/z
Relative Abund ance
100
O
O
O
73
400
87 89
80
60
99 133
40
20
205 219
0
100
231 291
200
438
377
300
400
m/z
O
O
O
O
O
O
O
O
O
Relative Abund ance
100
73
89
80
60
40
133
20
205 218
245 263 351
0
100
200
300
m/z
438
400
4,7,10,13,16-Pentaoxanonadeca-1,18-diene
Relative Abund ance
100
41
80
60
40
45
73
20
59
85
89
0
50
133 129 177 205
100
m/z
150
200
3,6,9,12,15-Pentaoxanonadecan-1-ol
45
Relative Abund ance
100
OH
80
60
40
20
57
29
89
59 87 101
0
50
Name
Hexaethylene
glycol
monododecyl ether
(2S,2'S)-2,2'Bis[1,4,7,10,13pentaoxacyclopent
adecane]
(1S,17S)3,6,9,12,15,18,21,2
4,27,30Decaoxabicyclo[1
5.13.0]triacontane
4,7,10,13,16Pentaoxanonadeca
-1,18-diene
n-1-ol
100
m/z
103 133
145 163
150
Molecular Formula
C24H50O7
MolecularWeight
450
RSI
754
SI
736
C20H38O10
438
744
732
C20H38O10
438
716
709
C14H26O5
274
742
693
C14H30O6
294
741
692
Relative Abundance
vuong1-17-10(2) #2144 RT: 20.38 AV: 1 NL: 4.03E4

F: + c Full ms [ 25.00-300.00]
45.10
100
80
60
40
59.07
87.08
103.10
20
133.22
159.20
0
50
100
150
207.22
200
m/z
236.31
262.41
250
300
RT: 20.06 - 21.30 SM: 15G
20.14
100
80
21.21
21.04
20.90
20
20.50
40
RT: 20.72
60
20.38
Relative Abundance
NL:
3.21E6
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
0
20.2
20.4
Compound Structure
20.6
20.8
Time (min)
21.0
21.2
Hit Spectrum
Octaethylene glycol monododecyl ether
HO
O
O
O
O
O
Relative Abund ance
100
45
80
60
89
57
40
133
20
166 177
213 251 317
0
100
200
300
m/z
HO
100
Relative Abund ance
45
80
60
89
40
20
133
177 166 257 283 407 451
200
m/z
400
Heptaethylene glycol monododecyl ether
HO
100
Relative Abund ance
3,6,9,12,15,18,21-Heptaoxatritriacontan-1-ol
45
80
89
60
57
40
133
20
177
0
100
213 221 301
200
m/z
300
407
400
Relative Abund ance
100
O
O
O
O
O
73
87 89
80
60
99 133
40
20
205 219
0
100
231 291
200
300
377
438
400
m/z
Relative Abund ance
45
100
80
60
40
20
89
43
28
73
101
0
50
Name
Octaethylene
glycol
monododecyl ether
Hexaethylene
glycol
monododecyl ether
Heptaethylene
glycol
monododecyl ether
adecane]
decane
133
134 177 178 221
100
150
m/z
200
Molecular Formula
C28H58O9
MolecularWeight
538
RSI
759
SI
745
C24H50O7
450
755
725
C26H54O8
494
732
722
C20H38O10
438
747
719
C12H24O6
264
776
697
Relative Abundance
vuong1-17-10(2) #2200 RT: 20.72 AV: 1 NL: 4.20E4

F: + c Full ms [ 25.00-300.00]
45.11
100
80
60
40
59.14
87.10
73.08
103.11
20
133.19
177.09
0
50
100
150
207.18
200
m/z
246.23
250
281.31
300
21.04
NL:
3.47E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
21.21
80
RT: 20.90
20.72
Relative Abundance
100
20.50
20.38
RT: 20.30 - 21.49 SM: 15G
60
40
20
0
20.4
20.6
20.8
21.0
Time (min)
Compound Structure
21.2
21.4
Hit Spectrum
HO
Relative Abund ance
100
O
O
O
O
O
45
80
60
89
40
57
133
20
166 177
213 251 317
0
100
200
300
m/z
Octaethylene glycol
HO
OH
Relative Abund ance
100
45
80
60
40
89
20
87
133
147 177 207
100
283
200
m/z
OH
Relative Abund ance
HO
100
45
80
60
40
20
89
87
133
0
100
177 175 239 283

200
m/z
3,6,9,12,15-Pentaoxanonadecan-1-ol
45
Relative Abund ance
100
OH
80
60
40
20
57
29
89
59 87 101
0
50
103 133
145 163
100
m/z
150
Relative Abund ance
O
O
O
O
45
100
80
60
40
20
43
28
103
73 87
58
133
O
0
100
147
161
191
235
200
m/z
Name
Octaethylene
glycol
monododecyl ether
Octaethylene
glycol
Heptaethylene
glycol
n-1-ol
1,4,7,10,13,16,19Heptaoxa-2cycloheneicosanon
e
Molecular Formula
C28H58O9
MolecularWeight
538
RSI
749
SI
737
C16H34O9
370
750
694
C14H30O8
326
733
691
C14H30O6
294
762
687
C14H26O8
322
790
685
Relative Abundance
vuong1-17-10(2) #2230 RT: 20.90 AV: 1 NL: 4.87E4

F: + c Full ms [ 25.00-300.00]
45.12
100
80
60
40
59.08
87.09
103.19
20
133.20
159.23
0
50
100
150
207.20
200
m/z
239.27
250
281.24
300
RT: 20.83 - 22.33 SM: 15G

RT: 21.60
100
80
40
21.21
21.04
20
22.18
21.90
60
20.90
Relative Abundance
NL:
2.82E6
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
0
21.0
21.2
21.4
Compound Structure
21.6
Time (min)
21.8
22.0
22.2
Hit Spectrum
1,2,3-Propanetriol, monoacetate
Acetin, mono-
Relative Abund ance
HO
43
100
OH
80
60
40
103
20
31 42 44 61 74 86
50
104
100
m/z
Acetin, mono-
Relative Abund ance
100
HO
OH
43
80
60
40
20
0
44
103
61
45
74
73
86
104 117 134
91
50
100
m/z
1,2,3-Propanetriol, 1-acetate
Acetin, 1-mono-
OH
Relative Abund ance
HO
43
100
80
60
40
103
20
0
15 31
44 61 74 86
50
116 117
100
m/z
Acetin, di-
Relative Abund ance
43
100
OH
80
60
40
103
20
15
44
74 86
116
145
0
50
100
m/z
146
150
Acetin, di-
Relative Abund ance
100
OH
43
80
60
40
103
20
44
74 86
116
145
0
50
Name
1,2,3-Propanetriol,
monoacetate
1,2,3-Propanetriol,
monoacetate
1,2,3-Propanetriol,
1-acetate
1,2,3-Propanetriol,
diacetate
1,2,3-Propanetriol,
diacetate
100
m/z
159 158
150
Molecular Formula
C5H10O4
MolecularWeight
134
RSI
916
SI
879
C5H10O4
134
826
809
C5H10O4
134
786
779
C7H12O5
176
747
746
C7H12O5
176
739
739
Relative Abundance
vuong1-17-10(2) #2349 RT: 21.60 AV: 1 NL: 1.83E6

F: + c Full ms [ 25.00-300.00]
43.09
100
80
60
40
103.16
20
74.13
117.16
0
50
100
159.21
150
216.96
200
m/z
255.40
250
300
RT: 21.33 - 22.55 SM: 15G
21.60
100
80
60
40
22.18
RT: 21.90
Relative Abundance
NL:
2.82E6
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
20
0
21.4
21.6
21.8
Compound Structure
22.0
Time (min)
22.2
22.4
Hit Spectrum
Acetin, mono-
Relative Abund ance
HO
43
100
OH
80
60
40
103
20
31 42 44 61 74 86
50
104
100
m/z
Acetin, 1-mono-
Relative Abund ance
HO
43
100
OH
80
60
40
103
20
0
44 61 74 86
15 31
50
116 117
100
m/z
Acetin, mono-
HO
OH
Relative Abund ance
100
43
80
60
40
20
0
44
45
61
73
103
74
86
91
50
100
m/z
104 117 134
Acetin, di-
Relative Abund ance
43
100
OH
80
60
40
103
20
15
44
74 86
116
145
0
50
100
m/z
146
150
Acetin, di-
Relative Abund ance
100
OH
43
80
60
40
103
20
44
74 86
116
145
0
50
Name
1,2,3-Propanetriol,
monoacetate
1,2,3-Propanetriol,
1-acetate
1,2,3-Propanetriol,
monoacetate
1,2,3-Propanetriol,
diacetate
1,2,3-Propanetriol,
diacetate
100
m/z
159 158
150
Molecular Formula
C5H10O4
MolecularWeight
134
RSI
898
SI
804
C5H10O4
134
771
755
C5H10O4
134
795
741
C7H12O5
176
737
726
C7H12O5
176
724
709
Relative Abundance
vuong1-17-10(2) #2402 RT: 21.90 AV: 1 NL: 4.82E5

F: + c Full ms [ 25.00-300.00]
43.02
100
80
60
40
103.09
20
73.14
117.19
0
50
100
145.12
177.21
150
228.19
200
m/z
263.94
250
300
RT: 21.57 - 22.96 SM: 15G
21.60
40
22.55
60
RT: 22.18
80
21.90
Relative Abundance
100
NL:
2.82E6
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
20
0
21.6
21.8
22.0
Compound Structure
22.2
22.4
Time (min)
22.6
22.8
Hit Spectrum
Acetin, mono-
Relative Abund ance
HO
43
100
OH
80
60
40
103
20
31 42 44 61 74 86
50
104
100
m/z
Acetin, mono-
Relative Abund ance
100
HO
OH
43
80
60
40
20
0
44
103
61
45
74
73
86
104 117 134
91
50
100
m/z
Acetin, 1-mono-
OH
Relative Abund ance
HO
43
100
80
60
40
103
20
0
15 31
44 61 74 86
50
116 117
100
m/z
1,2-Ethanediol, monoacetate
Ethylene glycol, monoacetate
Relative Abund ance
43
100
O
OH
80
60
40
20
15
0
31
42
45
61
74 73
86
103
75
50
m/z
100
1,3-Propanediol, diacetate
Trimethylene acetate
Relative Abund ance
43
100
80
60
40
20
61
15
0
50
Name
1,2,3-Propanetriol,
monoacetate
1,2,3-Propanetriol,
monoacetate
1,2,3-Propanetriol,
1-acetate
1,2-Ethanediol,
monoacetate
1,3-Propanediol,
diacetate
88 100 103
117
100
m/z
165
150
Molecular Formula
C5H10O4
MolecularWeight
134
RSI
863
SI
755
C5H10O4
134
796
731
C5H10O4
134
736
723
C4H8O3
104
703
683
C7H12O4
160
679
666
Relative Abundance
vuong1-17-10(2) #2451 RT: 22.18 AV: 1 NL: 4.10E5

F: + c Full ms [ 25.00-300.00]
43.09
100
80
60
40
20
61.13
0
50
103.10
87.14
100
133.17
176.18
150
226.12 249.09
200
m/z
250
300
RT: 21.96 - 23.44 SM: 15G
22.18
100
80
60
40
23.16
RT: 22.55
Relative Abundance
NL:
7.94E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
20
0
22.0
22.2
22.4
Compound Structure
22.6
22.8
Time (min)
23.0
23.2
23.4
Hit Spectrum
O
O
O
O
45
100
Relative Abund ance
80
60
40
43
28
103
73 87
58
20
147
133
161
0
100
191
235
200
m/z
45
100
Relative Abund ance
80
60
40
43
89
28
73
20
101
133
134 177 189
100
m/z
200
45
100
Relative Abund ance
80
60
40
20
89
43
28
73
101
0
50
133
134 177 178 221
100
150
m/z
200
Relative Abund ance
HO
100
OH
45
80
60
40
89
20
87
133
0
100
177 175 239 283

200
m/z
HO
Relative Abund ance
100
O
O
O
O
O
45
80
60
89
40
57
133
20
166 177
213 251 317
0
100
200
300
m/z
Name
e
decane
decane
Heptaethylene
glycol
Octaethylene
glycol
monododecyl ether
Molecular Formula
C14H26O8
MolecularWeight
322
RSI
794
SI
709
C12H24O6
264
782
705
C12H24O6
264
771
700
C14H30O8
326
738
695
C28H58O9
538
700
694
Relative Abundance
vuong1-17-10(2) #2513 RT: 22.55 AV: 1 NL: 5.00E4

F: + c Full ms [ 25.00-300.00]
45.10
100
80
60
40
59.14
87.08
73.15
103.19
20
133.13
177.10
0
50
100
150
209.19
200
m/z
254.32
250
281.27
300
Relative Abundance
100
23.51
24.16
80
60
NL:
6.04E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
24.38
RT: 23.90
RT: 23.26 - 24.56 SM: 15G
40
20
0
23.4
23.6
23.8
24.0
Time (min)
Compound Structure
24.2
24.4
Hit Spectrum
-l-Rhamnofuranoside, methyl-5-O-acetyl-
Relative Abund ance
100
O
O
O
O
OH
OH
43
80
60
71
40
20
73
45
74
117
133 160 189 190
0
50
100
150
200
m/z
2-Acetylamino-3-hydroxy-propionic acid
Formula C5H9NO4, M W 147, CAS# NA, Entry# 5931
43
OH
O
OH
NH
Relative Abund ance
100
80
60
45
60
40
20
36
57
74 85
99
97
50
117
129
100
m/z
Relative Abund ance
100
41
80
60
40
20
45
73
59
0
50
85
89
133 129 177 205
100
m/z
150
200
Relative Abund ance
100
O
O
43 45
99
80
60
57
61
40
71
87
130
20
159 187
201
232
0
50
100
150
m/z
200
1,3;2,5-Dimethylene-l-rhamnitol
100
O
57
Relative Abund ance
45
O
O
86
80
60
73
58
40
20
87
100
117 116
145
160
0
50
HO
Name
-lRhamnofuranoside
, methyl-5-Oacetyl2-Acetylamino-3hydroxy-propionic
acid
-1,18-diene
2,4:3,5Diethylidenexylosecarboxylic
acid, methyl(ester)
1,3;2,5Dimethylene-lrhamnitol
100
m/z
161 190
150
Molecular Formula
C9H16O6
MolecularWeight
220
RSI
708
SI
664
C5H9NO4
147
710
645
C14H26O5
274
668
641
C10H16O6
232
657
630
C8H14O5
190
678
619
Relative Abundance
vuong1-17-10(2) #2739 RT: 23.90 AV: 1 NL: 1.52E5

F: + c Full ms [ 25.00-300.00]
43.10
100
80
60
40
20
59.08
89.17
0
50
100
117.18
133.17
159.18
150
189.17
200
m/z
221.40
269.18
250
297.00
300
60
NL:
6.04E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
24.93
24.69
80
24.16
Relative Abundance
100
RT: 24.38
23.90
RT: 23.69 - 25.02 SM: 15G
40
20
0
23.8
24.0
24.2
Compound Structure
24.4
Time (min)
24.6
24.8
25.0
Hit Spectrum
Relative Abund ance
100
41
80
60
40
45
73
20
59
85
0
50
89
133 129 177 205
100
m/z
150
200
2-Acetylamino-3-hydroxy-propionic acid
Formula C5H9NO4, M W 147, CAS# NA, Entry# 5931
43
OH
O
OH
NH
Relative Abund ance
100
80
60
45
60
40
20
36
57
74 85
99
97
50
117
129
100
m/z
HO
100
Relative Abund ance
45
80
60
40
20
0
89
133
177 166 257 283 407 451
200
m/z
400
4,6-O-Ethylidene--D-glucose
-D-Glucopyranose, 4,6-O-ethylidene-
Relative Abund ance
O
OH
73
100
OH
45
80
60
43
40
20
60
31
117
87
144
OH
50
100
m/z
150
145 173
200
-l-Rhamnofuranoside, methyl-5-O-acetyl-
Relative Abund ance
100
O
O
O
O
OH
OH
43
80
60
71
40
20
45
73
74
0
50
117
133 160 189 190
100
150
200
m/z
Name
-1,18-diene
2-Acetylamino-3hydroxy-propionic
acid
Hexaethylene
glycol
monododecyl ether
4,6-O-Ethylidene-D-glucose
-lRhamnofuranoside
, methyl-5-Oacetyl-
Molecular Formula
C14H26O5
MolecularWeight
274
RSI
691
SI
662
C5H9NO4
147
709
634
C24H50O7
450
644
630
C8H14O6
206
644
629
C9H16O6
220
671
628
Relative Abundance
vuong1-17-10(2) #2821 RT: 24.38 AV: 1 NL: 9.38E4

F: + c Full ms [ 25.00-300.00]
43.11
100
80
60
40
20
59.14
99.08
133.11
159.18
0
50
100
150
209.06 232.25
200
m/z
259.22
250
294.13
300
24.16
Relative Abundance
80
60
NL:
4.86E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
24.93
100
RT: 24.69
24.38
RT: 24.04 - 25.32 SM: 15G
40
20
0
24.2
24.4
24.6
24.8
Time (min)
Compound Structure
25.0
Hit Spectrum
Relative Abund ance
100
25.2
O
O
O
73
87 89
80
60
99 133
40
20
205 219
0
100
231 291
200
438
377
300
400
m/z
HO
Relative Abund ance
100
O
O
O
O
O
45
80
60
89
57
40
133
20
166 177
213 251 317
0
100
200
300
m/z
O
O
O
O
O
O
O
O
O
Relative Abund ance
100
73
89
80
60
40
133
20
205 218
245 263 351
0
100
200
300
m/z
438
400

Relative Abund ance
HO
100
45
80
60
40
89
20
133
177 166 257 283 407 451
200
m/z
400
Octaethylene glycol
HO
Relative Abund ance
100
OH
45
80
60
40
20
89
87
133
147 177 207
100
283
200
m/z
Name
adecane]
Octaethylene
glycol
monododecyl ether
(1S,17S)3,6,9,12,15,18,21,2
4,27,30Decaoxabicyclo[1
5.13.0]triacontane
Hexaethylene
glycol
monododecyl ether
Octaethylene
glycol
Molecular Formula
C20H38O10
MolecularWeight
438
RSI
726
SI
705
C28H58O9
538
703
699
C20H38O10
438
705
689
C24H50O7
450
719
687
C16H34O9
370
736
676
Relative Abundance
vuong1-17-10(2) #2873 RT: 24.69 AV: 1 NL: 5.22E4

F: + c Full ms [ 25.00-300.00]
45.04
100
80
60
40
73.15
103.18
20
133.19
159.20
0
50
100
150
208.98
200
m/z
235.36
266.46
250
295.13
300
80
RT: 24.93
NL:
4.86E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
25.49
Relative Abundance
100
24.69
24.38
RT: 24.32 - 25.76 SM: 15G
60
40
20
0
24.4
24.6
24.8
Compound Structure
25.0
Time (min)
25.2
25.4
Hit Spectrum
Relative Abund ance
100
25.6
O
O
O
O
O
43
80
60
40
20
57 45 73
103
0
100
145 191 245 275 318

200
m/z
300
4,6-O-Ethylidene--D-glucose
-D-Glucopyranose, 4,6-O-ethylidene-
O
OH
OH
Relative Abund ance
73
100
45
80
60
43
40
20
31
60
117
87
144
OH
50
100
m/z
150
145 173
200
HO
100
Relative Abund ance
45
80
60
40
20
0
89
133
177 166 257 283 407 451
200
m/z
400
Relative Abund ance
100
41
80
60
40
45
73
20
59
85
89
0
50
133 129 177 205
100
m/z
150
200
Rhamnitol, 1-O-octyl73
Relative Abund ance
100
O
HO
HO
OH
OH
80
57
60
43
40
20
88 117
143
0
100
185 203 233

200
m/z
Name
1,4-Diacetyl-3acetoxymethyl2,5-methylene-lrhamnitol
4,6-O-Ethylidene-D-glucose
Hexaethylene
glycol
monododecyl ether
-1,18-diene
Rhamnitol, 1-Ooctyl-
Molecular Formula
C14H22O8
MolecularWeight
318
RSI
694
SI
670
C8H14O6
206
666
647
C24H50O7
450
664
646
C14H26O5
274
681
643
C14H30O5
278
647
632
Relative Abundance
vuong1-17-10(2) #2914 RT: 24.93 AV: 1 NL: 9.60E4

F: + c Full ms [ 25.00-300.00]
43.09
100
80
60
40
20
57.06
87.10
112.19
133.16
0
50
100
159.19
150
192.23
200
m/z
227.24
255.42
250
282.35
300
Relative Abundance
100
NL:
4.66E5
TIC F: + c
Full ms [
25.00-300.00]
MS
vuong1-1710(2)
RT: 25.49
24.93
RT: 24.78 - 26.02 SM: 15G
80
60
40
20
0
24.8
25.0
25.2
Compound Structure
25.4
Time (min)
25.6
25.8
26.0
Hit Spectrum
HO
Relative Abund ance
100
O
O
O
O
O
45
80
60
89
57
40
133
20
166 177
213 251 317
0
100
200
300
m/z
Relative Abund ance
HO
100
45
80
60
89
40
20
133
177 166 257 283 407 451
200
m/z
400
O
O
O
O
45
100
Relative Abund ance
80
60
40
20
43
28
103
73 87
58
133
O
0
100
147
161
191
200
m/z
235
Relative Abund ance
100
O
O
O
73
80
87
89
60
40
99
20
133 175
201 247
263
0
100
200
m/z
350
300
Relative Abund ance
45
100
80
60
40
20
89
43
28
73
101
0
50
Name
Octaethylene
glycol
monododecyl ether
Hexaethylene
glycol
monododecyl ether
e
(1S,14S)Bicyclo[12.10.0]3,6,9,12,15,18,21,2
4octaoxatetracosane
decane
133
134 177 178 221
100
150
m/z
200
Molecular Formula
C28H58O9
MolecularWeight
538
RSI
720
SI
710
C24H50O7
450
709
679
C14H26O8
322
753
665
C16H30O8
350
691
663
C12H24O6
264
729
661
Relative Abundance
vuong1-17-10(2) #3007 RT: 25.49 AV: 1 NL: 4.91E4

F: + c Full ms [ 25.00-300.00]
45.04
100
80
60
40
59.13
87.16
103.10
20
133.20
159.19
0
50
100
150
204.23
200
m/z
241.27
250
275.20
300

RT: 100 17.36 NL: 1.27E7 Tic F: Ms Vuong1-17-10 (2) : D:/GCMS Sample/... /vuong/vuong1-17-10 (2) 10/17/2014 6:32:12 PM

Uploaded by

Document Information

Original Title

Copyright

Available Formats

Share this document

Share or Embed Document

Sharing Options

Did you find this document useful?

Is this content inappropriate?

Copyright:

Available Formats

RT: 100 17.36 NL: 1.27E7 Tic F: Ms Vuong1-17-10 (2) : D:/GCMS Sample/... /vuong/vuong1-17-10 (2) 10/17/2014 6:32:12 PM

Uploaded by

Copyright:

Available Formats

Data File:

Original Data Path:

RT: 0.00 - 26.02

RT: 12.35 - 13.81 SM: 15G

Acetic acid, anhydride with formic acid

Relative Abund ance

vuong1-17-10(2) #986 RT: 12.95 AV: 1 NL: 6.41E4

RT: 14.23 - 15.52 SM: 15G

1,3-Dioxolane-4-methanol, 2,2-dimethyl-, acetate

102 117 145 161

Relative Abund ance

Relative Abund ance

Relative Abund ance

Eicosanoic acid, 2,3-bis(acetyloxy)propyl ester

Relative Abund ance

vuong1-17-10(2) #1269 RT: 14.89 AV: 1 NL: 2.85E4

RT: 16.74 - 17.98 SM: 15G

Relative Abund ance

Relative Abund ance

Relative Abund ance

Relative Abund ance

vuong1-17-10(2) #1642 RT: 17.36 AV: 1 NL: 2.42E6

RT: 16.98 - 18.15 SM: 15G

Propionaldehyde, dipropyl acetal

Relative Abund ance

Relative Abund ance

Relative Abund ance

vuong1-17-10(2) #1672 RT: 17.53 AV: 1 NL: 3.44E5

RT: 17.15 - 18.47 SM: 15G

Relative Abund ance

Acetic acid, (1-methylethoxy)-, 1-methylethyl ester

Relative Abund ance

vuong1-17-10(2) #1720 RT: 17.80 AV: 1 NL: 3.95E5

RT: 17.78 - 18.99 SM: 15G

Relative Abund ance

Relative Abund ance

Relative Abund ance

177 175 239 283

Relative Abund ance

143 172 203

Relative Abund ance

147 177 207

vuong1-17-10(2) #1811 RT: 18.36 AV: 1 NL: 4.62E4

RT: 18.08 - 19.30 SM: 15G

Relative Abund ance

2-Propanol, 1-(1-methylethoxy)2-Propanol, 1-isopropoxy-

Relative Abund ance

Relative Abund ance

vuong1-17-10(2) #1860 RT: 18.66 AV: 1 NL: 5.02E4

RT: 19.50 - 20.81 SM: 15G

Relative Abund ance

Relative Abund ance

Relative Abund ance

Relative Abund ance

vuong1-17-10(2) #2103 RT: 20.14 AV: 1 NL: 2.05E6

RT: 19.81 - 21.06 SM: 15G

Hexaethylene glycol monododecyl ether

Relative Abund ance

Relative Abund ance

Relative Abund ance

Relative Abund ance

133 129 177 205

Relative Abund ance