Thanh 10atm

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Current Data Path:
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Comments:
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Injection Volume (l):
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High Mass (m/z):
Sample Volume (l):
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Study
Client
Laboratory
Company
Phone
Thanh-10atm-27-5
Thanh-10atm-27-5.RAW
C:\GCMS sample\FT\NHLien\FT QN\\
Unknown
1
MAT-5000
05/27/14 10:43:00
42.50
20
1.00
5928
40.00
350.00
0.00
0.00
0.000
1.00
C:\GCMS sample\FT\MEK-solven--FT-AIAS-cut2minSOL.meth
None
None
1.4 SR1
N/A
Barcode Not Read
RT: 0.00 - 44.51 SM: 7G
NL:
0
TIC F: + c Full
ms [
40.00-400.00]
MS
Thanh-10atm27-5
Relative Abundance
100
80
60
40
20
0
0
ID
10
RT
3.55
4.02
5.12
6.33
6.53
7.31
9.13
15
20
25
Time (min)
Peak Area
6750052
581952
1135752
214126
151988
1238457
214992
30
35
40
Peak Height
1342123
112880
275364
44923
34032
218256
27785
Area %
46.58
4.02
7.84
1.48
1.05
8.55
1.48
10.01
11.98
12.95
13.86
16.10
16.28
16.47
16.64
17.73
19.04
23.77
317771
39680
89948
1272773
150277
80891
57868
395702
680699
348532
770946
56674
7115
12101
160586
18960
10490
8875
53167
85184
43860
107718
2.19
0.27
0.62
8.78
1.04
0.56
0.40
2.73
4.70
2.40
5.32
RT: 2.98 - 4.27 SM: 15G

RT: 3.55
100
80
60
20
4.22
3.83
40
4.02
3.25
Relative Abundance
NL:
1.53E6
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
3.0
3.2
3.4
Compound Structure
3.6
Time (min)
3.8
4.0
4.2
Hit Spectrum
Propane, 1-isocyanoPropyl isocyanide
41
Relative Abund ance
100
80
60
29
42
27
40
54
39
20
15 26
38
43
0
20
40
m/z
60
41
100
Relative Abund ance
Propene
Formula C3H6, M W 42, CAS# 115-07-1, Entry# 1822
Propylene
68
52 55
80
39
42
60
27
40
20
1 2
0
0
14 15 19
10
26
20
m/z
37
38
28 36
30
43
40
Propanenitrile, 3-hydroxyHydracrylonitrile
31
Relative Abund ance
100
HO
80
41
60
40
20
29
27 28
0
20
Propene
Propylene
40
m/z
68 72
60
41
Relative Abund ance
100
39
80
42
60
27
40
20
0
26
14 15
2 13
20 25
10
Propene
Propylene
20
m/z
28
30
43
40
41
Relative Abund ance
100
39
80
42
60
27
40
20
0
26
14 15
2 13
20 25
10
Name
Propane, 1isocyanoPropene
Propanenitrile, 3hydroxyPropene
Propene
40 42
43 52 54
37
20
m/z
28
30
43
40
Molecular Formula
C4H7N
MolecularWeight
69
RSI
837
SI
804
C3H6
C3H5NO
42
71
818
756
753
731
C3H6
C3H6
42
42
788
788
719
719
Thanh-10atm-27-5 #255 RT: 3.55 AV: 1 NL: 1.01E6

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
40
20
54.07
0
50
97.16
100
141.20
150
194.57
200
m/z
253.70
250
292.27
300
342.85
350
RT: 3.44 - 4.62 SM: 15G
3.55
80
4.54
4.40
4.28
20
4.22
40
RT: 4.02
60
3.83
Relative Abundance
100
NL:
1.40E6
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
3.6
3.8
4.0
Time (min)
Compound Structure
4.2
4.4
4.6
Hit Spectrum
Benzaldehyde, 3-benzyloxy-2-fluoro-4-methoxy91
Relative Abund ance
100
80
60
40
20
65
92
57
97 137 169
100
260
200
m/z
Benzeneethanol, ,-dimethylPhenethyl alcohol, ,-dimethyl-
92
OH
Relative Abund ance
100
80
59
91
60
40
20
43
65
51
0
50
135
93
105 117
77 89
150
100
m/z
150
Hexane, 1-chloron-Hexyl chloride
91
Cl
Relative Abund ance
100
80
43
60
55
41
56
40
93
29
20
0
69
39
15
53
63 71
50
94 105 119
100
m/z
Benzyl isopentyl ether

Benzyl isoamyl ether
91
Relative Abund ance
100
80
92
60
40
20
65
29 41
107 108
0
50
100
m/z
132
178
150
Decanoic acid, phenylmethyl ester

Benzyl decanoate #
91
Relative Abund ance
100
80
60
41
43
108
40
20
55
135 153 171
0
100
244 262
200
m/z
Name
Benzaldehyde, 3benzyloxy-2fluoro-4-methoxyBenzeneethanol,
,-dimethylHexane, 1-chloroBenzyl isopentyl
ether
Decanoic acid,
phenylmethyl ester
Molecular Formula
C15H13FO3
MolecularWeight
260
RSI
663
SI
660
C10H14O
150
675
654
C6H13Cl
C12H18O
120
178
689
696
636
632
C17H26O2
262
633
628

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
91.16
60
59.11
40
20
111.25 139.38
0
50
100
150
210.34
200
m/z
265.40
250
295.06
300
328.43
350
RT: 4.55 - 5.77 SM: 15G

RT: 5.12
100
80
5.62
20
5.46
40
4.93
60
4.77
Relative Abundance
NL:
3.25E5
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
4.6
4.8
Compound Structure
5.0
5.2
Time (min)
5.4
5.6
Hit Spectrum
Dodecane
57
100
Relative Abund ance
n-Dodecane
43
80
60
41
71
40
85
29
20
98 112 127
0
50
100
m/z
170
150
Tridecane
57
100
Relative Abund ance
n-Tridecane
43
80
60
40
41
71
85
29
20
99
112 127 141 184
100
m/z
150
0
50
Tetradecane
57
100
Relative Abund ance
n-Tetradecane
80
43
71
60
85
40
20
99
0
50
113 127 141
100
m/z
150
198
Decane, 3-methyl3-M ethyldecane
57
Relative Abund ance
100
80
41
71
43
60
40
20
85
29
27
98 97
0
50
126 127
128 156
100
150
m/z
Undecane, 2,6-dimethyl2,6-Dimethylundecane
57
Relative Abund ance
100
80
60
71
43
40
98
20
85
113
0
50
Name
Dodecane
Tridecane
Tetradecane
Decane, 3-methylUndecane, 2,6dimethyl-
Molecular Formula
C12H26
C13H28
C14H30
C11H24
C13H28
MolecularWeight
170
184
198
156
184
100
m/z
141 169 184

150
RSI
862
840
843
841
846
SI
846
834
831
828
825

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
57.12
60
40
71.12
20
85.19
112.08
0
50
100
156.11
150
288.52
230.31
200
m/z
250
300
350
RT: 5.78 - 6.93 SM: 15G
6.53
RT: 6.33
6.26
6.14
6.81
60
6.00
80
5.84
Relative Abundance
100
NL:
7.16E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
40
20
0
5.8
6.0
Compound Structure
6.2
6.4
Time (min)
6.6
6.8
Hit Spectrum
1-Heptanol, 2-propyl-
HO
43
100
Relative Abund ance
2-Propylheptanol
80
57
41
71
60
40
29
27
85
84
20
97
98
111 140
0
50
100
m/z
Silane, trichlorodocosyl100
Relative Abund ance
Docosyltrichlorosilane
Cl
Si
Cl Cl
80
43
57
60
40
71
83 85
20
111
125 168 266
0
100
200
300
m/z
400
2,3-Dimethyldecane
43
Relative Abund ance
100
80
71
60
41
57
85
40
29
55
20
0
70
126
84
15
50
97
98
100
m/z
127
1-Iodo-2-methylundecane
Relative Abund ance
100
57
80
60
71
40
85
20
99
113 169
211
100
200
m/z
1-Undecene, 4-methyl4-M ethyl-1-undecene #
43
Relative Abund ance
100
80
57 71
60
41
40
20
85
29
97
0
50
Name
1-Heptanol, 2propylSilane,
trichlorodocosyl2,3Dimethyldecane
1-Iodo-2methylundecane
1-Undecene, 4methyl-
126
111 127 140 168
100
m/z
150
Molecular Formula
C10H22O
MolecularWeight
158
RSI
806
SI
781
C22H45Cl3Si
442
797
778
C12H26
170
853
777
C12H25I
296
827
775
C12H24
168
821
773

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
57.13
60
71.20
40
85.20
20
97.24
0
50
100
126.09
154.37
150
185.03
200
m/z
221.22
253.20
250
285.33
300
344.03
350
7.02
40
6.96
6.81
60
6.00
80
NL:
7.16E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
RT: 6.53
6.26
6.14
100
Relative Abundance
6.33
RT: 5.96 - 7.12 SM: 15G
20
0
6.0
6.2
6.4
Compound Structure
6.6
Time (min)
6.8
7.0
Hit Spectrum
Hydroxylamine, O-decylO-Decylhydroxylamine
NH2
Relative Abund ance
100
80
43
57
60
71
40
85
20
97 112
140 141 173
0
50
100
m/z
150
1-Octanol, 2-butyl2-Butyl-1-octanol
57
Relative Abund ance
100
HO
80
43
60
69
71
40
85
97 111
20
112 125
168
0
50
100
m/z
150
2-Hexyl-1-octanol
57
100
Relative Abund ance
OH
80
43
60
71
40
85
97 111
20
125 126
168 196
0
50
100
m/z
150
Decane, 1,1'-oxybisDecyl ether
Relative Abund ance
100
57
43
80
71
85
60
40
112 140
20
171 168
0
100
266 296
200
m/z
1-Octanol, 2-butyl2-Butyl-1-octanol
57
100
Relative Abund ance
43
HO
80
60
41
40
71
29
85
20
97 111
0
50
Name
Hydroxylamine,
O-decyl1-Octanol, 2-butyl2-Hexyl-1-octanol
Decane, 1,1'oxybis1-Octanol, 2-butyl-
100
m/z
112 154 168

150
Molecular Formula
C10H23NO
MolecularWeight
173
RSI
865
SI
802
C12H26O
C14H30O
C20H42O
186
214
298
837
854
804
801
799
797
C12H26O
186
809
796

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
57.13
71.14
40
85.20
20
97.23
140.08
0
50
100
150
177.17
267.26
221.21
200
m/z
250
301.10
300
350
RT: 6.73 - 8.07 SM: 15G

RT: 7.31
100
80
60
7.96
7.85
7.74
7.63
7.02
20
6.96
40
6.81
Relative Abundance
NL:
2.41E5
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
6.8
7.0
Compound Structure
7.2
7.4
Time (min)
7.6
7.8
8.0
Hit Spectrum
Dodecane
57
100
Relative Abund ance
n-Dodecane
43
80
60
41
71
40
85
29
20
98 112 127
0
50
100
m/z
170
150
Tetradecane
57
100
Relative Abund ance
n-Tetradecane
80
43
71
60
85
40
20
99
0
50
113 127 141
100
m/z
198
150
Dodecane
57
100
Relative Abund ance
n-Dodecane
80
43
60
40
20
71
41
85
29
98 112 127
0
50
100
m/z
150
170
Hexadecane
n-Cetane
57
Relative Abund ance
100
43
80
60
71
41
85
40
20
29
99
113 127 155
100
m/z
226
200
Hexadecane
n-Cetane
Relative Abund ance
100
57
80
71
60
85
40
20
99 113
127 169 183 226
0
50
100
150
200
m/z
Name
Dodecane
Tetradecane
Dodecane
Hexadecane
Hexadecane
Molecular Formula
C12H26
C14H30
C12H26
C16H34
C16H34
MolecularWeight
170
198
170
226
226
RSI
874
857
842
845
844
SI
850
839
834
833
833

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
57.19
60
71.20
40
85.19
20
98.11
0
50
100
126.20
169.91
150
213.43
200
m/z
265.41
250
322.61
300
350
RT: 8.49 - 9.77 SM: 15G

RT: 9.13
9.47
60
9.72
8.84
8.73
8.57
Relative Abundance
100
80
NL:
4.23E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
40
20
0
8.6
8.8
9.0
Compound Structure
9.2
Time (min)
9.4
9.6
Hit Spectrum
2-Pentadecanol
sec-Pentadecyl alcohol
45
OH
Relative Abund ance
100
80
60
40
20
43
55 57
69 71 83 97
29
125 182
0
50
100
m/z
150
213
200
2-Tetradecanol
sec-Tetradecyl alcohol
OH
Relative Abund ance
100
45
80
60
40
20
43
55 57
71 83
111
0
50
100
m/z
168
150
199
200
2-Nonanol
HO
100
Relative Abund ance
2-Nonadecanol
45
80
60
40
20
41
29
55
69
58 70 71
50
98 97 111 129
100
m/z
2-Undecanol
sec-Undecyl Alcohol
45
Relative Abund ance
100
HO
80
60
40
20
41
43
55 57
69 97
126
0
50
100
m/z
154 171
150
2-Heptanol, 3-methyl3-M ethyl-2-heptanol
45
Relative Abund ance
100
OH
80
60
43
40
20
27 41
55
15
0
57
84
83 85 97 112
129
50
100
m/z
Name
2-Pentadecanol
2-Tetradecanol
2-Nonanol
2-Undecanol
2-Heptanol, 3methyl-
Molecular Formula
C15H32O
C14H30O
C9H20O
C11H24O
C8H18O
MolecularWeight
228
214
144
172
130
RSI
755
733
750
714
757
SI
705
685
684
684
684

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
40
20
83.20
171.17
0
50
100
150
207.23
200
m/z
268.37
250
296.92
300
339.10
350
RT: 9.43 - 10.72 SM: 15G

RT: 10.01
100
80
10.52
20
10.38
40
9.72
60
9.47
Relative Abundance
NL:
6.82E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
9.6
9.8
10.0
10.2
Time (min)
Compound Structure
10.4
10.6
Hit Spectrum
NH2
Relative Abund ance
100
43
80
57
60
71
40
85
20
97 112
0
50
140 141 173
100
m/z
150
Tetradecane
57
100
Relative Abund ance
n-Tetradecane
80
43
71
60
85
40
20
99
0
50
113 127 141
100
m/z
198
150
Hexadecane
57
100
Relative Abund ance
n-Cetane
43
80
60
71
41
85
40
20
0
29
99
113 127 155
100
m/z
226
200
Decane, 2,3,5,8-tetramethyl2,3,5,8-Tetramethyldecane #
57
Relative Abund ance
100
80
43
71
60
40
85
20
99 113
155
0
50
100
m/z
169
150
Hexadecane
n-Cetane
57
Relative Abund ance
100
43
80
60
71
41
85
40
20
29
99
113 127 155
100
m/z
Name
Hydroxylamine,
O-decylTetradecane
Hexadecane
Decane, 2,3,5,8tetramethylHexadecane
226
200
Molecular Formula
C10H23NO
MolecularWeight
173
RSI
897
SI
839
C14H30
C16H34
C14H30
198
226
198
881
858
848
836
830
830
C16H34
226
858
830

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
57.12
60
71.19
40
85.18
20
99.09
0
50
100
126.17
154.54
150
219.43
200
m/z
268.39
250
327.07
300
350
RT: 11.40 - 12.59 SM: 15G
12.20
12.44
RT: 11.98
60
11.71
11.58
80
11.46
Relative Abundance
100
NL:
1.49E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
40
20
0
11.6
11.8
Compound Structure
12.0
Time (min)
12.2
12.4
Hit Spectrum
Vitamin d3
100
Relative Abund ance
(5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-ol #
43
80
60
60
40
20
73
85
97 98
126
0
100
HO
205 220
200
m/z
351 384
300
Octadecane, 1-(ethenyloxy)Ether, octadecyl vinyl
100
43
Relative Abund ance
57
80
60
69
40
83
85
20
97
111
0
125
100
224 253 281

200
m/z
Tetraacetyl-d-xylonic nitrile
100
44
O
O
O
O
O
O
O
O
Relative Abund ance
N
80
60
40
60
20
73
112
0
100
115 149 197 281

200
m/z
300
2-Trifluoroacetoxypentadecane
F
O
Relative Abund ance
100
F
F
80
41 43
55 69
60
83
97
40
20
111
141
182 210
100
247
200
m/z
3-Acetoxydodecane
1-Ethyldecyl acetate #
Relative Abund ance
100
O
O
43
80
60
40
57
20
69 71
83 101
0
50
100
168
125
150
199
200
m/z
Name
Vitamin d3
Octadecane, 1(ethenyloxy)Tetraacetyl-dxylonic nitrile
2Trifluoroacetoxype
ntadecane
3Acetoxydodecane
Molecular Formula
C27H44O
C20H40O
MolecularWeight
384
296
RSI
697
694
SI
694
682
C14H17NO9
343
693
677
C17H31F3O2
324
711
676
C14H28O2
228
764
676

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
40
20
57.17
87.07 113.12
0
50
100
155.14
150
207.19
200
m/z
240.16
250
281.25
327.20
300
350
RT: 12.37 - 13.66 SM: 15G

RT: 12.95
12.61
80
13.35
12.44
Relative Abundance
100
60
NL:
1.93E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
40
20
0
12.6
Compound Structure
12.8
13.0
Time (min)
13.2
13.4
13.6
Hit Spectrum
Hexadecane
57
100
Relative Abund ance
n-Cetane
43
80
60
71
41
85
40
20
29
99
113 127 155
100
m/z
226
200
Hexadecane
57
100
Relative Abund ance
n-Cetane
43
80
60
71
41
85
40
20
29
99
113 127 155
100
m/z
226
200
Nonadecane
n-Nonadecane
100
Relative Abund ance
12.4
80
60
57
43
71
85
40
20
99
113 127
155 197
100
200
m/z
268
Relative Abund ance
100
NH2
80
43
57
60
71
40
85
20
97 112
140 141 173
0
50
100
m/z
150
Tetradecane
n-Tetradecane
57
Relative Abund ance
100
80
43
71
60
85
40
20
99
0
50
Name
Hexadecane
Hexadecane
Nonadecane
Hydroxylamine,
O-decylTetradecane
113 127 141
100
m/z
198
150
Molecular Formula
C16H34
C16H34
C19H40
C10H23NO
MolecularWeight
226
226
268
173
RSI
864
864
874
882
SI
770
770
767
763
C14H30
198
872
758

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
57.12
71.20
60
40
85.13
20
99.07
0
50
100
126.17
163.37
150
207.08
200
m/z
241.30
250
281.26
326.46
300
350
RT: 13.25 - 14.78 SM: 15G

RT: 13.86
100
80
60
13.59
20
14.67
40
13.35
Relative Abundance
NL:
1.67E5
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
13.4
13.6
13.8
Compound Structure
14.0
Time (min)
14.2
14.4
14.6
Hit Spectrum
Acetic acid
Ethanoic acid
43
100
45
Relative Abund ance
O
80
60
60
40
42
20
15
0
29
16 28
20
OH
41
46 47
40
m/z
61
60
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, anhydride with formic acid

Acetic formic anhydride
Relative Abund ance
43
100
80
45
60
40
60
28
20
29
31
42
40 41
30
46
40
m/z
61
50
60
Acetic acid
Ethanoic acid
43
100
Relative Abund ance
OH
80
60
60
40
15
42
20
16 28
29
31
41
0
20
Name
Acetic acid
Acetic acid
Acetic acid
Acetic acid,
anhydride with
formic acid
Acetic acid
45
46 47
40
m/z
61
60
Molecular Formula
C2H4O2
C2H4O2
C2H4O2
C3H4O3
MolecularWeight
60
60
60
88
RSI
885
873
869
856
SI
873
859
856
843
C2H4O2
60
852
841

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
40
20
60.06
119.26
73.21
0
50
100
148.19
150
193.21
200
m/z
225.22 251.24
250
281.33
326.14
300
350
RT: 15.49 - 16.72 SM: 15G
20
16.64
16.47
15.95
60
16.28
RT: 16.10
80
15.51
Relative Abundance
100
40
NL:
6.01E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
15.6
15.8
16.0
Compound Structure
16.2
Time (min)
16.4
16.6
Hit Spectrum
3-Heptanol, 3,6-dimethyl3,6-Dimethyl-3-heptanol
73
Relative Abund ance
100
OH
80
60
40
41 43
55
57
20
97 115
15
83
0
50
98
129
130
100
m/z
2,4,4-Trimethyl-1-pentanol
1-Pentanol, 2,4,4-trimethyl-
57
OH
Relative Abund ance
100
80
60
40
41 55
20
0
29
56
97
43
69 73
53
15
83
50
98 115
100
m/z
2,4,4-Trimethyl-1-pentanol
1-Pentanol, 2,4,4-trimethyl-
57
OH
Relative Abund ance
100
80
60
41
40
20
29
27
55
43
97
69 73
53
83
50
98 115
100
m/z
73
Relative Abund ance
100
OH
80
60
55
40
20
0
43
29
41
97
69
57
115
74 83 98
15
50
129
100
m/z
3-Nonanol, 2-methyl2-M ethyl-3-nonanol
55
Relative Abund ance
100
OH
80
97
60
40
20
73
41 43
69
27
44
67
115
81 86
50
98
100
m/z
Name
3-Heptanol, 3,6dimethyl2,4,4-Trimethyl-1pentanol
2,4,4-Trimethyl-1pentanol
3-Heptanol, 3,6dimethyl3-Nonanol, 2methyl-
Molecular Formula
C9H20O
MolecularWeight
144
RSI
743
SI
716
C8H18O
130
773
704
C8H18O
130
786
698
C9H20O
144
775
697
C10H22O
158
782
692
Relative Abundance

F: + c Full ms [ 40.00-350.00]
57.09
100
80
60
40
73.15
97.16
115.20
20
129.22
172.44
0
50
100
150
209.18
200
m/z
241.19
250
281.25
327.37
300
350
RT: 15.72 - 16.89 SM: 15G
16.64
100
60
40
20
16.47
16.10
RT: 16.28
80
15.95
Relative Abundance
NL:
6.01E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
15.8
16.0
16.2
Compound Structure
16.4
Time (min)
16.6
16.8
Hit Spectrum
1-Hepten-4-ol
55
Relative Abund ance
100
OH
80
43
73
60
27
41
40
20
44
26
71
69
74 81 97 112
50
100
m/z
Vitamin d3
(5Z,7E)-9,10-Secocholesta-5,7,10-trien-3-ol #
Relative Abund ance
100
43
80
60
60
40
20
73
85
97 98
126
0
100
HO
205 220
200
m/z
351 384
300
(2S,3S)-(-)-3-Propyloxiranemethanol
(3-Propyl-2-oxiranyl)methanol #
55
O
OH
Relative Abund ance
100
80
29
60
43
41
44
27
40
57
31
20
73
45
15
0
20
40
60
m/z
72
83 85 98
80
M ethyl 14-(2-octylcyclopropyl)tetradecanoate #
Relative Abund ance
100
O
O
73
80
60
40
20
74
129
147 149 241 259
100
200
m/z
362 394
300
73
Relative Abund ance
100
OH
80
60
40
55
41 43
57
20
15
97 115
83
0
50
98
129
130
100
m/z
Name
1-Hepten-4-ol
Vitamin d3
(2S,3S)-(-)-3Propyloxiranemeth
anol
Cyclopropanetetra
decanoic acid, 2octyl-, methyl ester
3-Heptanol, 3,6dimethyl-
Molecular Formula
C7H14O
C27H44O
C6H12O2
MolecularWeight
114
384
116
RSI
790
694
804
SI
692
691
689
C26H50O2
394
695
681
C9H20O
144
722
678

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
40
55.17
20
115.21
179.22 207.24
0
50
100
150
200
m/z
241.20 267.14
250
327.22
300
350
RT: 15.89 - 17.03 SM: 15G
16.64
100
20
16.94
40
RT: 16.47
60
16.28
16.10
80
15.95
Relative Abundance
NL:
6.01E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
16.0
16.2
16.4
Time (min)
Compound Structure
16.6
16.8
17.0
Hit Spectrum
1,2:5,6-Dianhydrogalactitol
Dianhydrodulcitol
OH
Relative Abund ance
OH
56
100
80
60
73
55
74
57
40
20
60
111
75 85
50
112
146
100
m/z
Ethanol, 2-nitro-, propionate (ester)

2-Nitroethyl propionate
O
N
Relative Abund ance
100
27
80
60
40
29
30
73 74
45
20
43
55
57
0
40
60 72 75
60
m/z
88
99
80
100
Propanoic acid
Propionic acid
28
100
Relative Abund ance
29
OH
74
80
27
60
45
40
20
73
57
26
18
30
42 43
55
46
0
20
40
60
60
m/z
75
Dodecanoic acid, 2,3-bis(acetyloxy)propyl ester

2,3-Bis(acetyloxy)propyl laurate #
Relative Abund ance
O
O
73
100
O
O
80
60
45
40
20
87
159 183 218
100
200
m/z
313 341
300
3-Nitropropanoic acid
3-Nitropropionic acid
Relative Abund ance
100
45
29
73
80
60
40
55
30
43
20
31
41
51
OH
40
57 60 71 74
60
m/z
Name
1,2:5,6Dianhydrogalactito
l
Ethanol, 2-nitro-,
propionate (ester)
Propanoic acid
Dodecanoic acid,
2,3bis(acetyloxy)prop
yl ester
3-Nitropropanoic
acid
Molecular Formula
C6H10O4
MolecularWeight
146
RSI
767
SI
698
C5H9NO4
147
783
656
C3H6O2
C19H34O6
74
358
805
655
652
638
C3H5NO4
119
776
636
Relative Abundance

F: + c Full ms [ 40.00-350.00]
73.18
100
80
60
40
20
105.16 133.21
0
50
100
163.27
150
210.32
200
m/z
241.10
250
292.30
300
343.18
350
RT: 16.03 - 17.33 SM: 15G

RT: 16.64
100
80
20
17.15
16.94
40
16.47
16.28
60
16.10
Relative Abundance
NL:
6.01E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
16.2
16.4
16.6
16.8
Time (min)
Compound Structure
17.0
17.2
Hit Spectrum
2,3-Butanediol, [S-(R*,R*)](2S,3S)-(+)-2,3-Butanediol
45
100
Relative Abund ance
OH
80
60
40
20
0
43
27 29
47 57
31
20
OH
40
60
72 75
90
80
m/z
2,3-Butanediol
Butane-2,3-diol
45
100
Relative Abund ance
OH
80
60
40
20
27
19
29
43
57
42
55
0
20
HO
40
60
72 75
90
80
m/z
2,3-Butanediol, [R-(R*,R*)]2,3-Butanediol #
45
100
Relative Abund ance
OH
80
60
40
20
29 27
0
OH
20
43
31
57
40
60
m/z
72 75 89 90
80
2,3-Butanediol
Butane-2,3-diol
45
100
Relative Abund ance
OH
80
60
40
20
0
27 29 43
40
HO
57
58 71 75 72 90
47
31 42
60
m/z
80
2,3-Butanediol
Butane-2,3-diol
45
100
Relative Abund ance
OH
80
60
40
20
19 27
43
31
20
HO
57
40
72 75 91 90
60
80
m/z
Name
2,3-Butanediol, [S(R*,R*)]2,3-Butanediol
2,3-Butanediol,
[R-(R*,R*)]2,3-Butanediol
2,3-Butanediol
Molecular Formula
C4H10O2
MolecularWeight
90
RSI
894
SI
873
C4H10O2
C4H10O2
90
90
900
842
870
838
C4H10O2
C4H10O2
90
90
841
825
835
822

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
40
20
57.14
91.20 115.23
0
50
100
151.21
150
181.36
213.29
200
m/z
251.09
250
285.23
300
341.33
350
RT: 17.10 - 18.49 SM: 15G

RT: 17.73
100
80
18.26
18.04
20
17.36
40
18.47
60
17.15
Relative Abundance
NL:
9.21E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
17.2
17.4
17.6
Compound Structure
17.8
Time (min)
18.0
18.2
18.4
Hit Spectrum
2,3-Butanediol
Butane-2,3-diol
45
100
Relative Abund ance
OH
80
60
40
20
27
19
29
43
57
42
55
0
20
HO
40
60
72 75
90
80
m/z
2,3-Butanediol, [S-(R*,R*)](2S,3S)-(+)-2,3-Butanediol
45
100
Relative Abund ance
OH
80
60
40
20
0
43
27 29
47 57
31
20
OH
40
60
72 75
90
80
m/z
2,3-Butanediol
Butane-2,3-diol
45
100
Relative Abund ance
OH
80
60
40
20
0
HO
27 29 43
31 42
40
47
57
58 71 75 72 90
60
m/z
80
2,3-Butanediol
Butane-2,3-diol
45
100
Relative Abund ance
OH
80
60
40
20
19 27
43
31
20
HO
57
40
60
72 75 91 90
80
m/z
2,3-Butanediol, [R-(R*,R*)]2,3-Butanediol #
45
100
Relative Abund ance
OH
80
60
40
20
29 27
0
20
OH
Name
2,3-Butanediol
2,3-Butanediol, [S(R*,R*)]2,3-Butanediol
2,3-Butanediol
2,3-Butanediol,
[R-(R*,R*)]-
43
31
57
40
60
72 75 89 90
80
m/z
Molecular Formula
C4H10O2
C4H10O2
MolecularWeight
90
90
RSI
892
879
SI
858
854
C4H10O2
C4H10O2
C4H10O2
90
90
90
854
852
841
842
842
830

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
40
20
57.15
75.14
0
50
109.27
100
147.28
150
177.21
207.29
200
m/z
251.15
250
283.22 310.26
300
350
RT: 18.23 - 19.77 SM: 15G

RT: 19.04
100
80
19.69
19.43
20
18.76
40
18.47
60
18.26
Relative Abundance
NL:
4.83E4
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
18.4
18.6
18.8
Compound Structure
19.0
Time (min)
19.2
19.4
19.6
Hit Spectrum
Acetic acid, anhydride with formic acid

Acetic formic anhydride
43
100
Relative Abund ance
29
45
80
60
42
15
40
20
60
41
28
46
0
20
87
61 73
40
60
80
m/z
(3-M ethyl-oxiran-2-yl)-methanol
Formula C4H8O2, M W 88, CAS# NA, Entry# 5893
43
45
OH
Relative Abund ance
100
80
60
31
40
20
42
37
57
46
40
61 70
73
60
m/z
88
80
M ethanecarbothiolic acid
Thioacetic S-acid
43
100
Relative Abund ance
SH
80
60
40
20
15
32 33
0
O
20
42
45
40
m/z
61
57 63
60
76 78
Hydroperoxide, 1-methylbutyl
2-Hydroperoxypentane
43
Relative Abund ance
100
OH
O
80
60
40
20
0
15
16
45
27 29
31
71
55
61
46
73 87
104
50
m/z
100
5-M ethyloxazolidine
5-M ethyl-1,3-oxazolidine #
43
Relative Abund ance
100
NH
80
60
42
40
20
27
0
28
41 45 56
57 58
31
72
20
40
60
86
80
m/z
Name
Acetic acid,
anhydride with
formic acid
(3-Methyl-oxiran2-yl)-methanol
Methanecarbothiol
ic acid
Hydroperoxide, 1methylbutyl
5Methyloxazolidine
Molecular Formula
C3H4O3
MolecularWeight
88
RSI
795
SI
718
C4H8O2
88
752
709
C2H4OS
76
749
709
C5H12O2
104
703
684
C4H9NO
87
800
676

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
40
20
61.16
87.19
0
50
100
135.26
150
185.22
200
m/z
267.29 294.38
219.14
250
300
325.22
350
RT: 23.12 - 24.58 SM: 15G

RT: 23.77
100
80
60
24.22
23.28
20
24.45
40
23.16
Relative Abundance
NL:
1.16E5
TIC F: + c Full
ms [
40.00-350.00]
MS
Thanh-10atm27-5
0
23.2
23.4
23.6
Compound Structure
23.8
24.0
Time (min)
24.2
24.4
Hit Spectrum
Ethanol, 2-(2-butoxyethoxy)Butoxyethoxyethanol
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
Relative Abund ance
45
100
57
80
60
29
41
40
27
20
75
15
87 89
100 132
50
100
m/z
OH
O
Relative Abund ance
100
45
57
80
60
40
29
75
20
59
87 89
0
50
100
m/z
100 132
147
45 57
Relative Abund ance
100
OH
O
80
60
40
29 41
20
27
75
59
87 89
100 132
131
50
100
m/z
45
Relative Abund ance
100
OH
O
57
80
60
29
40
75
87 89
59
100
20
0
50
Name
Ethanol, 2-(2butoxyethoxy)Ethanol, 2-(2butoxyethoxy)Ethanol, 2-(2butoxyethoxy)Ethanol, 2-(2butoxyethoxy)Ethanol, 2-(2butoxyethoxy)-
132 163
100
m/z
150
Molecular Formula
C8H18O3
MolecularWeight
162
RSI
798
SI
774
C8H18O3
162
798
774
C8H18O3
162
769
758
C8H18O3
162
761
750
C8H18O3
162
781
750

F: + c Full ms [ 40.00-350.00]
Relative Abundance
100
80
60
40
57.11
20
85.18
131.21
0
50
100
165.40
150
208.23 235.18
200
m/z
264.45 291.25
250
300
338.54
350

Thanh 10atm

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Thanh 10atm

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Data File:

Original Data Path:

RT: 0.00 - 44.51 SM: 7G

RT: 2.98 - 4.27 SM: 15G

Propane, 1-isocyanoPropyl isocyanide

Relative Abund ance

Relative Abund ance

Relative Abund ance

Relative Abund ance

Thanh-10atm-27-5 #255 RT: 3.55 AV: 1 NL: 1.01E6

RT: 3.44 - 4.62 SM: 15G

Relative Abund ance

Relative Abund ance

Hexane, 1-chloron-Hexyl chloride

Relative Abund ance

Benzyl isopentyl ether

Relative Abund ance

Decanoic acid, phenylmethyl ester

Relative Abund ance

Thanh-10atm-27-5 #331 RT: 4.02 AV: 1 NL: 3.82E4

RT: 4.55 - 5.77 SM: 15G

112 127 141 184

113 127 141

Decane, 3-methyl3-M ethyldecane

Relative Abund ance

Relative Abund ance

141 169 184

Thanh-10atm-27-5 #494 RT: 5.12 AV: 1 NL: 1.09E5

RT: 5.78 - 6.93 SM: 15G

125 168 266

Relative Abund ance

Relative Abund ance

1-Undecene, 4-methyl4-M ethyl-1-undecene #

Relative Abund ance

Thanh-10atm-27-5 #671 RT: 6.33 AV: 1 NL: 1.64E4

RT: 5.96 - 7.12 SM: 15G

Relative Abund ance

140 141 173

Relative Abund ance

Decane, 1,1'-oxybisDecyl ether

Relative Abund ance

112 154 168

Thanh-10atm-27-5 #700 RT: 6.53 AV: 1 NL: 1.31E4

RT: 6.73 - 8.07 SM: 15G

113 127 141

Relative Abund ance

113 127 155

Relative Abund ance

Thanh-10atm-27-5 #807 RT: 7.31 AV: 1 NL: 6.53E4

RT: 8.49 - 9.77 SM: 15G

Relative Abund ance

Relative Abund ance

Relative Abund ance

2-Heptanol, 3-methyl3-M ethyl-2-heptanol

Relative Abund ance

Thanh-10atm-27-5 #1059 RT: 9.13 AV: 1 NL: 1.65E4

RT: 9.43 - 10.72 SM: 15G

Relative Abund ance

140 141 173

113 127 141

113 127 155

Relative Abund ance

Relative Abund ance

113 127 155