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High Mass (m/z):
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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
Formula C3H6, M W 42, CAS# 115-07-1, Entry# 355
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
Formula C3H6, M W 42, CAS# 115-07-1, Entry# 742
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

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

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

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

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

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

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

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

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

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

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

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

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

Hydroxylamine, O-decylO-Decylhydroxylamine

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

Thanh-10atm-27-5 #1180 RT: 10.01 AV: 1 NL: 1.54E4

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

Thanh-10atm-27-5 #1450 RT: 11.98 AV: 1 NL: 6.11E3

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

Hydroxylamine, O-decylO-Decylhydroxylamine

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

Thanh-10atm-27-5 #1584 RT: 12.95 AV: 1 NL: 3.28E3

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

Thanh-10atm-27-5 #1710 RT: 13.86 AV: 1 NL: 7.88E4

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

3-Heptanol, 3,6-dimethyl3,6-Dimethyl-3-heptanol

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

Thanh-10atm-27-5 #2020 RT: 16.10 AV: 1 NL: 6.28E3

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

3-Heptanol, 3,6-dimethyl3,6-Dimethyl-3-heptanol

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

Thanh-10atm-27-5 #2046 RT: 16.28 AV: 1 NL: 4.94E3

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

Thanh-10atm-27-5 #2071 RT: 16.47 AV: 1 NL: 2.53E3

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

Thanh-10atm-27-5 #2095 RT: 16.64 AV: 1 NL: 3.69E4

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

Thanh-10atm-27-5 #2247 RT: 17.73 AV: 1 NL: 5.61E4

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

Thanh-10atm-27-5 #2429 RT: 19.04 AV: 1 NL: 2.02E4

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

Ethanol, 2-(2-butoxyethoxy)Butoxyethoxyethanol

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

Ethanol, 2-(2-butoxyethoxy)Butoxyethoxyethanol

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

Ethanol, 2-(2-butoxyethoxy)Butoxyethoxyethanol

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

Ethanol, 2-(2-butoxyethoxy)Butoxyethoxyethanol

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

Thanh-10atm-27-5 #3083 RT: 23.77 AV: 1 NL: 3.02E4

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