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Data GC - MS

This document contains mass spectrometry data for several compounds, including their molecular formulas, molecular weights, peak intensities, and chemical names. The data includes mass spectra for compounds such as cyclohexanone, 2-(hydroxymethyl)-; 1,2-cyclopentanedione, 3-methyl-; phenol, 2-methoxy-; and 5-tert-butylpyrogallol. Each spectrum shows the m/z ratios of peaks and their relative intensities on the y-axis, with the molecular ion peak having an intensity of 100%. Additional information provided for each compound includes synonyms, database sources, and contributors.

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PY You
Copyright
© © All Rights Reserved
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
97 views

Data GC - MS

This document contains mass spectrometry data for several compounds, including their molecular formulas, molecular weights, peak intensities, and chemical names. The data includes mass spectra for compounds such as cyclohexanone, 2-(hydroxymethyl)-; 1,2-cyclopentanedione, 3-methyl-; phenol, 2-methoxy-; and 5-tert-butylpyrogallol. Each spectrum shows the m/z ratios of peaks and their relative intensities on the y-axis, with the molecular ion peak having an intensity of 100%. Additional information provided for each compound includes synonyms, database sources, and contributors.

Uploaded by

PY You
Copyright
© © All Rights Reserved
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
You are on page 1/ 12

7RE

020415

, 30-APR-2015 + 15:06:15

7re1

Scan EI+
TIC
7.69e8

11.24

100

%
12.72 13.88

5.70 6.63
2.89
7.25 8.46 9.35 9.92
4.07 5.15

15.02

17.45
18.21

0
2.80

4.80

6.80

8.80

10.80

12.80

14.80

16.80

18.80

20.80

22.80

24.80

26.80

28.80

Time
30.80

Min 2.89
95

59

100

55

50

67

58

82

51

53

57
60

69

77 79

65

50
55
60
65
70
( m a in lib ) C y c lo h e x a n e m e th a n o l, - e th y l-

75

81 83

80

91 93
85

Name: Cyclohexanemethanol, -ethylFormula: C9H18O


MW: 142 CAS#: 17264-02-7 NIST#: 114864 ID#: 52941 DB: mainlib
Other DBs: TSCA, NIH, EINECS, IRDB
Contributor: NIST Mass Spectrometry Data Center, 1990.
10 largest peaks:
95 999 | 59 965 | 67 455 | 55 443 | 113 402 |
41 381 | 58 370 | 82 267 | 39 184 | 29 158 |
Synonyms:
1.Ethylcyclohexylcarbinol
2.1-Cyclohexyl-1-propanol
3.1-Cyclohexylpropanol

Min 5.70

90

OH

96
95

109
100

105

110

112

100

O
55

69
O

50
83
50

53

66
93

50
60
70
80
( r e p lib ) 1 ,2 - C y c lo p e n t a n e d io n e , 3 - m e t h y l-

97

90

100

110

120

130

Name: 1,2-Cyclopentanedione, 3-methylFormula: C6H8O2


MW: 112 CAS#: 765-70-8 NIST#: 108154 ID#: 15073 DB: replib
Other DBs: Fine, TSCA, HODOC, EINECS
Contributor: Chuck Anderson, Aldrich Chemical Co.
10 largest peaks:
112 999 | 41 861 | 55 686 | 69 680 | 43 554 |
39 469 | 56 385 | 27 374 | 83 301 | 42 299 |
Synonyms:
1.3-Methyl-1,2-cyclopentanedione
2.3-Methylcyclopentane-1,2-dione

Min 6.63
109

100

124

81

50
HO

53
55
0

63

69

50
60
70
( re p lib ) P h e n o l, 2 - m e t h o x y -

73

77

91
80

90

95

105
100

Name: Phenol, 2-methoxyFormula: C7H8O2


MW: 124 CAS#: 90-05-1 NIST#: 291437 ID#: 14772 DB: replib
Other DBs: Fine, TSCA, RTECS, EPA, HODOC, NIH, EINECS, IRDB
Contributor: NIST Mass Spectrometry Data Center, 1998.
10 largest peaks:
109 999 | 124 795 | 81 682 | 53 220 | 52 124 |
51 109 | 39 89 | 50 76 | 63 70 | 110 69 |
Synonyms:
1.Phenol, o-methoxy2.o-Guaiacol
3.o-Hydroxyanisole
4.o-Methoxyphenol
5.Anastil
6.Guaiacol
7.Guaiastil
8.Guaicolina
9.Guajol

121
110

120

130

140

10.Guasol
11.O-Methyl catechol
12.Pyrocatechol monomethyl ether
13.Pyroguaiac acid
14.1-Hydroxy-2-methoxybenzene
15.2-Hydroxyanisole
16.2-Methoxyphenol
17.Guaicol
18.Guajakol
19.Methylcatechol
20.Methylcatachol
Min 9.35
110

100
55

OH
67

57
50

82
85
60

74 79

99

128

87

50
60
70
80
90
100
110
( m a in lib ) C y c lo h e x a n o n e , 2 - ( h y d ro x y m e th y l) -

120

130

140

150

160

170

180

190

180

190

Name: Cyclohexanone, 2-(hydroxymethyl)Formula: C7H12O2


MW: 128 CAS#: 5331-08-8 NIST#: 2740 ID#: 66215 DB: mainlib
Other DBs: HODOC, NIH
10 largest peaks:
110 999 | 55 827 | 67 685 | 68 672 | 41 667 |
57 652 | 69 510 | 42 440 | 82 427 | 81 355 |
Synonyms:
1.2-(Hydroxymethyl)cyclohexanone
Min 9.92
140

100

SH

125

50

97
53

63
57

69
77

84

110

92

50
60
70
80
90
( re p lib ) m e t a - M e t h o x y b e n z e n e t h io l

100

110

O
120

130

140

Name: meta-Methoxybenzenethiol
Formula: C7H8OS
MW: 140 CAS#: 15570-12-4 NIST#: 134099 ID#: 18901 DB: replib
Other DBs: Fine, HODOC, EINECS
Contributor: NIST Mass Spectrometry Data Center, 1994
10 largest peaks:
140 999 | 125 464 | 97 378 | 15 352 | 96 206 |

150

160

170

69 202 | 45 186 | 53 170 |


Synonyms:
1.3-Methoxythiophenol
2.m-Methoxythiophenol
3.m-Methoxy phenyl mercaptan
4.Benzenethiol, 3-methoxy5.3-Methoxybenzenethiol

63 147 |

95 144 |

Min 11.24
154

100

OH
139

93
50

79

55
0

111

65

51

57

107

63

50
60
70
80
( r e p l i b ) P h e n o l , 2 ,6 - d i m e t h o x y Name: Phenol, 2,6-dimethoxy-

90

100

110

125
120

130

Formula: C8H10O3
MW: 154 CAS#: 91-10-1 NIST#: 70787 ID#: 20357 DB: replib
Other DBs: Fine, TSCA, RTECS, HODOC, EINECS, IRDB
Contributor: RADIAN CORP
10 largest peaks:
154 999 | 139 626 | 93 532 | 96 529 | 39 465 |
111 435 | 15 399 | 65 365 | 51 296 | 53 291 |
Synonyms:
1.Pyrogallol 1,3-dimethyl ether
2.Syringol
3.1,3-Dimethoxy-2-hydroxybenzene
4.2-Hydroxy-1,3-dimethoxybenzene
5.2,6-Dimethoxyphenol
6.2,6-Dimethoxyphenyl
7.1,3-Dimethyl pyrogallate
8.2,6-Dwumetoksyfenol
9.Pyrogallol dimethylether
10.Dimethoxyphenol
11.2,6-Dimethoxy phenol

Min 12.72

140

150

160

170

180

190

168

100
O

50

125

HO
65
55

63 67

77

82

110

93
87

97

139
121

153

129

50
60
70
80
90
100
110
120
130
140
( re p lib ) P h e n o l, 4 - m e th o x y - 3 - ( m e th o x y m e th y l) Name: Phenol, 4-methoxy-3-(methoxymethyl)Formula: C9H12O3
MW: 168 CAS#: 59907-65-2 NIST#: 185912 ID#: 21608 DB: replib
Other DBs: None
Contributor: Chemical Concepts
10 largest peaks:
168 999 | 125 462 | 65 233 | 139 226 | 153 212 |
135 196 | 110 166 | 77 150 | 93 149 | 137 127 |
Synonyms:
1.4-Methoxy-3-(methoxymethyl)phenol #

150

160

170

180

190

Min 13.88
167

100
OH
HO

OH

50

182

51

60 65 69

77

91 96

103 109 115

121 127
133

139

50
60
70
80
90
100
110
120
130
140
( m a in lib ) 5 - t e r t - B u t y lp y ro g a llo l
Name: 5-tert-Butylpyrogallol
Formula: C10H14O3
MW: 182 CAS#: 20481-17-8 NIST#: 233955 ID#: 107338 DB: mainlib
Other DBs: None
Contributor: Japan AIST/NIMC Database- Spectrum MS-NW-2008
10 largest peaks:
167 999 | 182 374 | 139 110 | 168 99 | 121 67 |
41 64 | 39 43 | 127 42 | 183 40 | 149 35 |
Synonyms:
1.5-tert-Butyl-1,2,3-benzenetriol #

Min 17.45

149
150

160

170

180

190

167

100
O

OH

212

50
HO
O
53
0

66

78

85

95

123

106

137

151

179

50
60
70
80
90
100 110 120 130 140 150 160 170
( m a i n l i b ) 3 ,5 - D i m e t h o x y - 4 - h y d r o x y p h e n y l a c e t i c a c i d
Name: 3,5-Dimethoxy-4-hydroxyphenylacetic acid
Formula: C10H12O5
MW: 212 CAS#: 4385-56-2 NIST#: 134852 ID#: 107412 DB: mainlib
Other DBs: Fine, EINECS
Contributor: NIST Mass Spectrometry Data Center, 1994
10 largest peaks:
167 999 | 212 542 | 168 112 | 123 77 | 213 60 |
53 59 | 39 42 | 106 41 | 122 40 | 78 30 |
Synonyms:
1.Homosyringic acid
2.Benzeneacetic acid, 4-hydroxy-3,5-dimethoxy3.(4-Hydroxy-3,5-dimethoxyphenyl)acetic acid #

196

180

190

200

210

220

230

8RE
020415

, 30-APR-2015 + 15:51:04

8re1

Scan EI+
TIC
5.11e8

11.21

100

%
5.66 6.62

2.89

12.70
7.22
8.45

4.07

13.86

9.90

15.01

16.12

17.42
18.21

0
2.80

4.80

6.80

8.80

10.80

12.80

14.80

16.80

18.80

20.80

22.80

24.80

26.80

28.80

Time
30.80

Min 2.89
100
O
50

OH

59
58

56

83

60

50
55
60
65
70
( re p lib ) 2 - P e n ta n o n e , 4 - h y d ro x y - 4 - m e th y l-

Name: 2-Pentanone, 4-hydroxy-4-methyl-

75

80

93
85

90

98
95

101
100

105

110

Formula: C6H12O2
MW: 116 CAS#: 123-42-2 NIST#: 249141 ID#: 2219 DB: replib
Other DBs: Fine, TSCA, RTECS, EPA, HODOC, NIH, EINECS, IRDB
Contributor: TNO Volatile Compounds in Food - Chemical Concepts
10 largest peaks:
43 999 | 59 403 | 58 233 | 101 78 | 31 69 |
41 53 | 42 40 | 27 36 | 29 34 | 39 30 |
Synonyms:
1.Acetonyldimethylcarbinol
2.Diacetone alcohol
3.Diketone alcohol
4.Tyranton
5.4-Hydroxy-4-methylpentan-2-one
6.4-Hydroxy-4-methylpentanone
7.(CH3)2C(OH)CH2C(O)CH3
8.4-Hydroxy-4-methyl-2-pentanone
9.2-Methyl-2-pentanol-4-one
10.4-Methyl-2-pentanon-4-ol
11.Pyranton a
12.Diacetonalcohol
13.Diacetonalcool
14.Diacetonalkohol
15.Diacetone-alcool
16.4-Hydroxy-2-keto-4-methylpentane
17.4-Hydroxy-4-methyl-pentan-2-on
18.4-Idrossi-4-metil-pentan-2-one
19.Diacetone
20.4-Hydroxy-4-methylpentanone-2
21.Pyranton
22.UN 1148
23.2-Hydroxy-2-methyl-4-pentanone
24.2-Methyl-3-pentanol-4-one
25.4-Methyl-4-hydroxy-2-pentanone
26.Hydroxy-4-methyl-2-pentanone
27.Pyraton

Min 5.66
112

100

O
55

69
O

50
83
50
0

53

66

93

97

50
60
70
80
90
100
( r e p l i b ) 1 ,2 - C y c l o p e n t a n e d i o n e , 3 - m e t h y l Name: 1,2-Cyclopentanedione, 3-methylFormula: C6H8O2
MW: 112 CAS#: 765-70-8 NIST#: 108154 ID#: 15073 DB: replib
Other DBs: Fine, TSCA, HODOC, EINECS
Contributor: Chuck Anderson, Aldrich Chemical Co.
10 largest peaks:

110

120

130

112 999 | 41 861 | 55 686 | 69 680 |


39 469 | 56 385 | 27 374 | 83 301 |
Synonyms:
1.3-Methyl-1,2-cyclopentanedione
2.3-Methylcyclopentane-1,2-dione

43 554 |
42 299 |

Min 6.62
109

100

124

81

50
HO

53
55
0

63

69

73

77

91

95

50
60
70
80
90
100
( re p lib ) P h e n o l, 2 - m e th o x y Name: Phenol, 2-methoxyFormula: C7H8O2
MW: 124 CAS#: 90-05-1 NIST#: 291437 ID#: 14772 DB: replib
Other DBs: Fine, TSCA, RTECS, EPA, HODOC, NIH, EINECS, IRDB
Contributor: NIST Mass Spectrometry Data Center, 1998.
10 largest peaks:
109 999 | 124 795 | 81 682 | 53 220 | 52 124 |
51 109 | 39 89 | 50 76 | 63 70 | 110 69 |
Synonyms:
1.Phenol, o-methoxy2.o-Guaiacol
3.o-Hydroxyanisole
4.o-Methoxyphenol
5.Anastil
6.Guaiacol
7.Guaiastil
8.Guaicolina
9.Guajol
10.Guasol
11.O-Methyl catechol
12.Pyrocatechol monomethyl ether
13.Pyroguaiac acid
14.1-Hydroxy-2-methoxybenzene
15.2-Hydroxyanisole
16.2-Methoxyphenol
17.Guaicol
18.Guajakol
19.Methylcatechol
20.Methylcatachol

Min 9.39

105

121
110

120

130

140

020415

, 30-APR-2015 + 15:51:04

8re1

Scan EI+
TIC
8.84e7

9.90

100

8.45

9.17

9.39
10.28 10.40

8.89

0
7.99

8.19

8.39

8.59

8.79

8.99

9.19

9.39

9.59

9.79

9.99

10.19

Time

10.39

100
55

50
53

67
71

51

95

81 85
79

83

91

97

110

HO

126

102

50
60
70
80
90
100
110
120
130
140
( m a in lib ) tra n s - 2 - E th y l- 2 - h e x e n - 1 - o l
Name: trans-2-Ethyl-2-hexen-1-ol
Formula: C8H16O
MW: 128 CAS#: N/A NIST#: 139523 ID#: 1775 DB: mainlib
Other DBs: None
Contributor: B. Derendyaev, Novosibirsk Institute of Organic Chemistry
10 largest peaks:
41 999 | 27 979 | 29 949 | 39 740 | 57 713 |
55 709 | 43 484 | 95 322 | 67 318 | 81 285 |
Synonyms:
no synonyms.

150

160

170

180

190

Min 9.90
140

100

125
OH
97
O

OH

50
51
53
0

79
68

81

107

50
60
70
80
90
100
110
120
130
140
( m a i n l i b ) 1 ,2 - B e n z e n e d i o l , 3 - m e t h o x y Name: 1,2-Benzenediol, 3-methoxyFormula: C7H8O3
MW: 140 CAS#: 934-00-9 NIST#: 118675 ID#: 90125 DB: mainlib
Other DBs: Fine, RTECS, HODOC, NIH, EINECS, IRDB

150

160

170

180

190

Contributor: NIST Mass Spectrometry Data Center, 1990.


10 largest peaks:
140 999 | 125 898 | 97 699 | 51 317 | 39 187 |
79 186 | 53 123 | 107 107 | 68 90 | 50 87 |
Synonyms:
1.Pyrocatechol, 3-methoxy2.Pyrogallol 1-methyl ether
3.Pyrogallol 1-monomethyl ether
4.1,2-Dihydroxy-3-methoxybenzene
5.2,3-Dihydroxyanisole
6.3-Methoxy-1,2-benzenediol
7.3-Methoxycatechol
8.3-Methoxypyrocatechol
9.Pyrogallol monomethyl ether

Min 11.21
154

100

OH
139

93
50

79

55
0

111

65

51

57

107

63

50
60
70
80
( r e p lib ) P h e n o l, 2 ,6 - d im e t h o x y -

90

100

110

125
120

130

Name: Phenol, 2,6-dimethoxyFormula: C8H10O3


MW: 154 CAS#: 91-10-1 NIST#: 70787 ID#: 20357 DB: replib
Other DBs: Fine, TSCA, RTECS, HODOC, EINECS, IRDB
Contributor: RADIAN CORP
10 largest peaks:
154 999 | 139 626 | 93 532 | 96 529 | 39 465 |
111 435 | 15 399 | 65 365 | 51 296 | 53 291 |
Synonyms:
1.Pyrogallol 1,3-dimethyl ether
2.Syringol
3.1,3-Dimethoxy-2-hydroxybenzene
4.2-Hydroxy-1,3-dimethoxybenzene
5.2,6-Dimethoxyphenol
6.2,6-Dimethoxyphenyl
7.1,3-Dimethyl pyrogallate
8.2,6-Dwumetoksyfenol
9.Pyrogallol dimethylether
10.Dimethoxyphenol
11.2,6-Dimethoxy phenol

Min 12.70

140

150

160

170

180

190

168

100
O

50

125

HO
65
55

63 67

77
82

110

93
97

87

50
60
70
80
90
100
110
( re p lib ) P h e n o l, 4 - m e t h o x y - 3 - ( m e t h o x y m e th y l) -

139
121
120

153

129
130

140

150

160

170

180

190

Name: Phenol, 4-methoxy-3-(methoxymethyl)Formula: C9H12O3


MW: 168 CAS#: 59907-65-2 NIST#: 185912 ID#: 21608 DB: replib
Other DBs: None
Contributor: Chemical Concepts
10 largest peaks:
168 999 | 125 462 | 65 233 | 139 226 | 153 212 |
135 196 | 110 166 | 77 150 | 93 149 | 137 127 |
Synonyms:
1.4-Methoxy-3-(methoxymethyl)phenol #

Min 13.86
182

100

167

50

O
O

53
0

51 56

65

79
69

107

139
124

91 96

50
60
70
80
90
100
( r e p lib ) B e n z e n e , 1 ,2 ,3 - t r im e t h o x y - 5 - m e t h y l-

152
110

120

130

Name: Benzene, 1,2,3-trimethoxy-5-methylFormula: C10H14O3


MW: 182 CAS#: 6443-69-2 NIST#: 108093 ID#: 22713 DB: replib
Other DBs: Fine, EINECS
Contributor: Chuck Anderson, Aldrich Chemical Co.
10 largest peaks:
182 999 | 167 896 | 139 339 | 107 271 | 109 257 |
124 239 | 53 207 | 39 132 | 79 120 | 65 114 |
Synonyms:
1.Toluene, 3,4,5-trimethoxy2.1,2,3-Trimethoxy-5-methylbenzene
3.3,4,5-Trimethoxytoluene

Min 17.42

140

150

160

170

180

190

167

100
O

OH

212

50
HO
O
53
0

66

78

85

95

106

123

137

151

50
60
70
80
90
100 110 120 130 140 150 160 170
( m a i n l i b ) 3 ,5 - D i m e t h o x y - 4 - h y d r o x y p h e n y l a c e t i c a c i d
Name: 3,5-Dimethoxy-4-hydroxyphenylacetic acid
Formula: C10H12O5
MW: 212 CAS#: 4385-56-2 NIST#: 134852 ID#: 107412 DB: mainlib
Other DBs: Fine, EINECS
Contributor: NIST Mass Spectrometry Data Center, 1994
10 largest peaks:
167 999 | 212 542 | 168 112 | 123 77 | 213 60 |
53 59 | 39 42 | 106 41 | 122 40 | 78 30 |
Synonyms:
1.Homosyringic acid
2.Benzeneacetic acid, 4-hydroxy-3,5-dimethoxy3.(4-Hydroxy-3,5-dimethoxyphenyl)acetic acid #

179
180

196
190

200

210

220

230

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