Hit 1 : Hexanoic acid

C6H12O2; MF: 999; RMF: 999; Prob 97.4%; CAS: 142-62-1; Lib: mainlib; ID: 28423.
60
100

OH

50 73

41
27 45 87
55
39
1518 53 70 83 99 116
0
10 20 30 40 50 60 70 80 90 100 110 120 130
(mainlib) Hexanoic acid

OH

Name: Hexanoic acid

Formula: C6H12O2
MW: 116 Exact Mass: 116.0837297 CAS#: 142-62-1 NIST#: 20326 ID#: 28423 DB: mainlib
Other DBs: Fine, TSCA, RTECS, EPA, HODOC, NIH, EINECS, IRDB
10 largest peaks:
60 999 | 73 445 | 41 196 | 43 155 | 87 134 | 27 124 | 61 110 | 45 109 | 55 106 | 29 105 |
64 m/z Values and Intensities:
14 1 | 15 7 | 16 1 | 17 2 | 18 7 | 19 1 | 25 1 | 26 10 | 27 124 | 28 33 |
29 105 | 30 25 | 31 13 | 32 1 | 37 2 | 38 6 | 39 75 | 40 12 | 41 196 | 42 84 |
43 155 | 45 109 | 46 4 | 53 11 | 54 7 | 55 106 | 56 95 | 57 99 | 58 6 | 59 13 |
60 999 | 61 110 | 62 7 | 63 2 | 64 2 | 66 1 | 67 8 | 68 4 | 69 28 | 70 32 |
71 7 | 72 1 | 73 445 | 74 63 | 75 5 | 80 4 | 81 3 | 82 13 | 83 20 | 84 2 |
85 1 | 86 1 | 87 134 | 88 9 | 89 2 | 97 6 | 98 6 | 99 11 | 100 1 | 101 1 |
114 2 | 115 2 | 116 9 | 117 1 |
Synonyms:
1.Caproic acid
Page 1 of 2
2.n-Caproic acid
3.n-Hexanoic acid
4.n-Hexoic acid
5.n-Hexylic acid
6.Butylacetic acid
7.Capronic acid
8.Hexoic acid
9.Pentiformic acid
10.Pentylformic acid
11.1-Pentanecarboxylic acid
12.CH3(CH2)4COOH
13.Pentane-1-carboxylic acid
14.1-Hexanoic acid
15.Hexacid 698
16.Kyselina kapronova
17.Pentanecarboxylic acid
18.NSC 8266

Page 2 of 2
Hit 1 : Hexanoic acid, 1-methylhexyl ester
C13H26O2; MF: 999; RMF: 999; Prob 94.2%; CAS: 6624-58-4; Lib: mainlib; ID: 7248.
43
100
57
99

O
29

O
50 71
60
117

143
87
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
(mainlib) Hexanoic acid, 1-methylhexyl ester

Name: Hexanoic acid, 1-methylhexyl ester

Formula: C13H26O2
MW: 214 Exact Mass: 214.19328 CAS#: 6624-58-4 NIST#: 53560 ID#: 7248 DB: mainlib
Other DBs: NIH, EINECS
Contributor: FOOD RESEARCH REPORT 122, K.E. MURRAY & COLLEAGUES, DIV OF FOOD RESEARCH,
CSIRO, AUSTRALIA
10 largest peaks:
43 999 | 57 920 | 41 910 | 56 890 | 99 860 | 29 680 | 55 660 | 98 520 | 71 460 | 27 450 |
48 m/z Values and Intensities:
26 20 | 27 450 | 29 680 | 30 20 | 31 10 | 38 10 | 39 250 | 40 50 | 41 910 | 42 360 |
43 999 | 45 120 | 50 10 | 51 20 | 53 60 | 54 60 | 55 660 | 56 890 | 57 920 | 58 70 |
59 30 | 60 410 | 61 110 | 67 20 | 68 40 | 69 360 | 70 330 | 71 460 | 72 30 | 73 150 |
74 20 | 75 10 | 81 20 | 83 60 | 87 70 | 89 20 | 97 30 | 98 520 | 99 860 | 100 140 |
101 20 | 114 50 | 115 70 | 116 200 | 117 350 | 118 30 | 143 110 | 144 10 |
Synonyms:
1.1-Methylhexyl hexanoate
Page 1 of 2
2.2-Heptyl hexanoate

Page 2 of 2
Hit 1 : 4-Hexen-2-one, 3-methyl-
C7H12O; MF: 999; RMF: 999; Prob 90.9%; CAS: 72189-24-3; Lib: mainlib; ID: 5848.
43
100
41

69
50

39
27
53 97 112
29
79 83 94
0
20 30 40 50 60 70 80 90 100 110 120
(mainlib) 4-Hexen-2-one, 3-methyl-

Name: 4-Hexen-2-one, 3-methyl-

Formula: C7H12O
MW: 112 Exact Mass: 112.088815 CAS#: 72189-24-3 NIST#: 150822 ID#: 5848 DB: mainlib
Other DBs: None
Contributor: Chemical Concepts
10 largest peaks:
43 999 | 41 913 | 69 519 | 39 202 | 27 142 | 112 80 | 97 70 | 68 69 | 53 63 | 42 57 |
56 m/z Values and Intensities:
27 142 | 29 40 | 30 Tr | 31 2 | 37 9 | 38 21 | 39 202 | 40 31 | 41 913 | 42 57 |
43 999 | 44 21 | 45 3 | 49 2 | 50 15 | 51 23 | 52 9 | 53 63 | 54 10 | 55 28 |
56 2 | 57 1 | 58 Tr | 59 Tr | 60 Tr | 61 2 | 62 5 | 63 7 | 64 1 | 65 11 |
66 5 | 67 53 | 68 69 | 69 519 | 70 35 | 71 1 | 72 Tr | 74 Tr | 77 2 | 78 Tr |
79 3 | 80 Tr | 81 2 | 82 Tr | 83 1 | 84 Tr | 92 Tr | 94 12 | 95 3 | 96 Tr |
97 70 | 98 5 | 109 Tr | 111 Tr | 112 80 | 113 6 |
Synonyms:
1.(4E)-3-Methyl-4-hexen-2-one #
Page 1 of 2
Page 2 of 2
Hit 1 : Propanoic acid, anhydride
C6H10O3; MF: 999; RMF: 999; Prob 94.4%; CAS: 123-62-6; Lib: mainlib; ID: 21485.
57
100

50 29
O O

27

15 43 74
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140
(mainlib) Propanoic acid, anhydride

O O

Name: Propanoic acid, anhydride

Formula: C6H10O3
MW: 130 Exact Mass: 130.062994 CAS#: 123-62-6 NIST#: 227789 ID#: 21485 DB: mainlib
Other DBs: Fine, TSCA, RTECS, EPA, HODOC, EINECS, IRDB
Contributor: Japan AIST/NIMC Database- Spectrum MS-NW- 776
10 largest peaks:
57 999 | 29 471 | 27 133 | 28 72 | 26 40 | 58 34 | 56 31 | 43 17 | 74 15 | 30 12 |
29 m/z Values and Intensities:
14 3 | 15 5 | 18 2 | 25 4 | 26 40 | 27 133 | 28 72 | 29 471 | 30 12 | 31 1|
32 1 | 39 2 | 41 2 | 42 9 | 43 17 | 44 1 | 45 12 | 46 1 | 53 2 | 54 4|
55 11 | 56 31 | 57 999 | 58 34 | 59 2 | 71 2 | 73 9 | 74 15 | 75 1 |
Synonyms:
1.Methylacetic anhydride
2.Propanoic anhydride
3.Propionic acid anhydride
4.Propionic anhydride
Page 1 of 2
5.Propionyl oxide
6.C2H5C(O)OC(O)C2H5
7.Anhydrid kyseliny propionove
8.UN 2496

Page 2 of 2
Hit 1 : Propanoic acid, ethenyl ester
C5H8O2; MF: 999; RMF: 999; Prob 97.5%; CAS: 105-38-4; Lib: replib; ID: 5374.
57
100
29

50
O

27
43
100
15
18 50 67 73 88
0
10 20 30 40 50 60 70 80 90 100 110
(replib) Propanoic acid, ethenyl ester

Name: Propanoic acid, ethenyl ester

Formula: C5H8O2
MW: 100 Exact Mass: 100.0524297 CAS#: 105-38-4 NIST#: 1112 ID#: 5374 DB: replib
Other DBs: Fine, TSCA, RTECS, HODOC, NIH, EINECS, IRDB
10 largest peaks:
57 999 | 29 861 | 27 212 | 43 128 | 44 109 | 100 92 | 28 64 | 26 44 | 15 39 | 42 35 |
50 m/z Values and Intensities:
12 1 | 13 3 | 14 15 | 15 39 | 16 1 | 18 1 | 19 1 | 24 1 | 25 4 | 26 44 |
27 212 | 28 64 | 29 861 | 30 19 | 31 5 | 32 1 | 37 1 | 38 1 | 39 4 | 40 1 |
41 8 | 42 35 | 43 128 | 44 109 | 45 12 | 46 1 | 47 1 | 50 1 | 51 1 | 52 1 |
53 4 | 54 15 | 55 20 | 56 23 | 57 999 | 58 34 | 59 4 | 60 1 | 67 1 | 69 1 |
70 1 | 71 4 | 72 1 | 73 5 | 74 1 | 88 1 | 99 1 | 100 92 | 101 6 | 102 1 |
Synonyms:
1.Propionic acid, vinyl ester
2.Vinyl propionate
3.Vinylester kyseliny propionove
Page 1 of 2
Page 2 of 2
Hit 1 : n-Hexadecanoic acid
C16H32O2; MF: 999; RMF: 999; Prob 94.5%; CAS: 57-10-3; Lib: mainlib; ID: 8689.
43
100
73
60

50 OH
29
69
129
83 256
97
115 213
157 171 185
143 199 227 239
0
20 40 60 80 100 120 140 160 180 200 220 240 260
(mainlib) n-Hexadecanoic acid

OH

Name: n-Hexadecanoic acid

Formula: C16H32O2
MW: 256 Exact Mass: 256.24023 CAS#: 57-10-3 NIST#: 151973 ID#: 8689 DB: mainlib
Other DBs: Fine, TSCA, RTECS, EPA, HODOC, NIH, EINECS, IRDB
Contributor: Chemical Concepts
Related CAS#: 60605-23-4; 116860-99-2; 212625-86-0
10 largest peaks:
43 999 | 73 905 | 60 838 | 41 749 | 57 634 | 55 616 | 29 414 | 69 310 | 71 285 | 61 218 |
140 m/z Values and Intensities:
25 8 | 27 156 | 29 414 | 30 13 | 31 26 | 33 1 | 36 2 | 37 1 | 38 3 | 39 94 |
40 17 | 41 749 | 42 167 | 43 999 | 44 16 | 45 132 | 46 5 | 47 3 | 50 2 | 51 4 |
52 4 | 53 40 | 54 52 | 55 616 | 56 147 | 57 634 | 58 30 | 59 43 | 60 838 | 61 218 |
62 10 | 63 5 | 65 7 | 66 4 | 67 60 | 68 48 | 69 310 | 70 94 | 71 285 | 72 17 |
73 905 | 74 73 | 75 6 | 76 2 | 77 4 | 78 3 | 79 12 | 80 8 | 81 44 | 82 45 |
83 181 | 84 84 | 85 153 | 86 12 | 87 116 | 88 13 | 89 9 | 90 1 | 91 3 | 92 2 |
93 6 | 94 3 | 95 24 | 96 28 | 97 121 | 98 80 | 99 51 | 100 6 | 101 59 | 102 16 |
Page 1 of 2
 103 2 | 105 1 | 107 9 | 108 4 | 109 11 | 110 12 | 111 50 | 112 24 | 113 30 | 114 6 |
115 80 | 116 25 | 117 2 | 119 2 | 120 1| 121 6 | 122 2 | 123 4 | 124 6| 125 22 |
126 10 | 127 18 | 128 4 | 129 210 | 130 21 | 131 2 | 133 4 | 134 2 | 135 4| 137 5 |
138 5 | 139 11 | 140 6 | 141 13 | 142 2| 143 19 | 144 6 | 149 3 | 152 3| 153 6 |
154 4 | 155 7 | 157 47 | 158 9 | 163 1| 166 4 | 167 3 | 168 4 | 171 43 | 172 6 |
177 2 | 178 2 | 185 35 | 186 5 | 194 15 | 195 2 | 196 10 | 197 8 | 199 13 | 200 2 |
201 1 | 213 89 | 214 14 | 220 3 | 227 17 | 228 3 | 239 3 | 256 158 | 257 28 | 258 3 |
Synonyms:
1.Hexadecanoic acid
2.n-Hexadecoic acid
3.Palmitic acid
4.Pentadecanecarboxylic acid
5.1-Pentadecanecarboxylic acid
6.Cetylic acid
7.Emersol 140
8.Emersol 143
9.Hexadecylic acid
10.Hydrofol
11.Hystrene 8016
12.Hystrene 9016
13.Industrene 4516
14.Glycon P-45
15.Prifac 2960
16.NSC 5030
17.Palmitinic acid
18.Kortacid 1695

Page 2 of 2
Hit 1 : 1,6-Heptadiene, 2-methyl-
C8H14; MF: 999; RMF: 999; Prob 88.3%; CAS: 13643-06-6; Lib: mainlib; ID: 3104.
41
100

69

50

27 39
67
29 53 110
77 81 91 95
0
20 30 40 50 60 70 80 90 100 110 120
(mainlib) 1,6-Heptadiene, 2-methyl-

Name: 1,6-Heptadiene, 2-methyl-

Formula: C8H14
MW: 110 Exact Mass: 110.1095505 CAS#: 13643-06-6 NIST#: 45050 ID#: 3104 DB: mainlib
Other DBs: None
Contributor: MPI,E131-G0408,6-FEB-65 (ID=4, PURITY=4)
10 largest peaks:
41 999 | 69 647 | 39 151 | 27 140 | 67 114 | 66 71 | 29 60 | 53 47 | 110 42 | 68 36 |
41 m/z Values and Intensities:
24 Tr | 25 4 | 26 9 | 27 140 | 28 16 | 29 60 | 30 1 | 33 Tr | 38 13 | 39 151 |
40 23 | 41 999 | 42 34 | 43 28 | 44 Tr | 50 7 | 51 17 | 52 6 | 53 47 | 54 14 |
55 30 | 56 7 | 62 1 | 63 3 | 65 11 | 66 71 | 67 114 | 68 36 | 69 647 | 70 32 |
77 9 | 78 2 | 79 6 | 80 1 | 81 11 | 82 3 | 91 3 | 93 1 | 95 12 | 110 42 |
111 3 |
Synonyms:
1.6-Methyl-1,6-heptadiene
2.CH2=CH(CH2)3C(CH3)=CH2
Page 1 of 2
3.2-Methyl-1,6-heptadiene #

Page 2 of 2
Hit 1 : Pyrrole
C4H5N; MF: 999; RMF: 999; Prob 96.0%; CAS: 109-97-7; Lib: mainlib; ID: 29641.
67
100

39
41
NH
40
28
50

38
37

26 66
36 52 68
2 14 29 32 42 6365
0
0 10 20 30 40 50 60 70 80
(mainlib) Pyrrole

NH

Name: Pyrrole
Formula: C4H5N
MW: 67 Exact Mass: 67.042199 CAS#: 109-97-7 NIST#: 34529 ID#: 29641 DB: mainlib
Other DBs: Fine, TSCA, RTECS, HODOC, NIH, EINECS, IRDB
Contributor: U.S. BUREAU OF MINES, LARAMIE, WYO, USA
Related CAS#: 21995-14-2; 45361-50-0
10 largest peaks:
67 999 | 39 678 | 41 630 | 40 538 | 28 509 | 38 250 | 37 170 | 66 78 | 26 56 | 68 47 |
38 m/z Values and Intensities:
2 1 | 12 15 | 13 17 | 14 20 | 15 4 | 16 Tr | 24 7 | 25 24 | 26 56 | 27 45 |
28 509 | 29 7 | 30 1 | 31 Tr | 32 6 | 33 2 | 34 3 | 36 28 | 37 170 | 38 250 |
39 678 | 40 538 | 41 630 | 42 15 | 48 1 | 49 6 | 50 10 | 51 12 | 52 26 | 53 1 |
62 6 | 63 11 | 64 11 | 65 9 | 66 78 | 67 999 | 68 47 | 69 Tr |
Synonyms:
1.1H-Pyrrole
2.Azole
Page 1 of 2
3.Divinylenimine
4.Imidole
5.Monopyrrole
6.Pyrrol
7.1-Aza-2,4-cyclopentadiene
8.Divinyleneimine
9.Parzate
10.NSC 62777

Page 2 of 2
Hit 1 : 1,3,7-Octatriene
C8H12; MF: 999; RMF: 999; Prob 94.0%; CAS: 1002-35-3; Lib: mainlib; ID: 29692.
67
100

41

50
39

27
54 65
79 93
29 51 108
44 63 74 91
0
20 30 40 50 60 70 80 90 100 110 120
(mainlib) 1,3,7-Octatriene

Name: 1,3,7-Octatriene
Formula: C8H12
MW: 108 Exact Mass: 108.0939 CAS#: 1002-35-3 NIST#: 63485 ID#: 29692 DB: mainlib
Other DBs: HODOC, EINECS
Contributor: D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
10 largest peaks:
67 999 | 41 769 | 39 413 | 27 193 | 65 146 | 54 144 | 93 101 | 79 87 | 51 54 | 53 50 |
59 m/z Values and Intensities:
24 Tr | 25 6 | 26 18 | 27 193 | 28 30 | 29 30 | 30 Tr | 31 1 | 34 Tr | 35 2 |
36 Tr | 37 15 | 38 27 | 39 413 | 40 45 | 41 769 | 42 23 | 43 Tr | 44 1 | 45 Tr |
46 Tr | 48 Tr | 49 3 | 50 25 | 51 54 | 52 25 | 53 50 | 54 144 | 55 11 | 59 Tr |
61 2 | 62 4 | 63 22 | 64 4 | 65 146 | 66 50 | 67 999 | 68 43 | 69 Tr | 74 2 |
75 2 | 76 1 | 77 44 | 78 17 | 79 87 | 80 42 | 81 4 | 89 1 | 90 Tr | 91 21 |
92 2 | 93 101 | 94 6 | 103 Tr | 105 1 | 106 Tr | 107 2 | 108 43 | 109 3 |
Synonyms:
1.α-Ocimene
Page 1 of 2
2.(3E)-1,3,7-Octatriene #

Page 2 of 2
Hit 1 : N-(5-Quinolinyl)phthalimide
C17H10N2O2; MF: 999; RMF: 999; Prob 97.9%; CAS: 59679-80-0; Lib: mainlib; ID: 191865.
274
100

O O
50 N 203

76

N 229
50 104 123
39 62 88 141 163 175 189 216 245 257
0
40 60 80 100 120 140 160 180 200 220 240 260 280
(mainlib) N-(5-Quinolinyl)phthalimide

O O
N

Name: N-(5-Quinolinyl)phthalimide
Formula: C17H10N2O2
MW: 274 Exact Mass: 274.074228 CAS#: 59679-80-0 NIST#: 279701 ID#: 191865 DB: mainlib
Other DBs: None
Contributor: A.Weisz ET AL, J.Mass Spectrom. 31, 676 (1996)
10 largest peaks:
274 999 | 203 453 | 76 201 | 229 108 | 204 80 | 50 60 | 123 60 | 104 57 | 230 50 | 115 40 |
65 m/z Values and Intensities:
37 5 | 39 7 | 44 2 | 50 60 | 51 5 | 60 2 | 61 10 | 62 15 | 63 15 | 64 12 |
65 2 | 73 27 | 74 32 | 75 37 | 76 201 | 77 27 | 78 2 | 88 17 | 89 10 | 95 12 |
96 5 | 101 25 | 102 17 | 104 57 | 105 2 | 108 7 | 109 5 | 113 20 | 115 40 | 116 7 |
123 60 | 126 7 | 127 20 | 128 2 | 129 15 | 130 5 | 137 5 | 140 2 | 141 25 | 142 20 |
162 2 | 163 5 | 169 2 | 175 10 | 176 5 | 187 5 | 188 2 | 189 15 | 190 5| 201 7 |
202 17 | 203 453 | 204 80 | 205 7 | 216 12 | 217 10 | 218 5 | 229 108 | 230 50 | 231 2 |
245 12 | 257 17 | 273 40 | 274 999 | 275 20 |
Synonyms:
Page 1 of 2
1.2-(5-Quinolinyl)-1H-isoindole-1,3(2H)-dione #

Page 2 of 2
Hit 1 : 6-Benzamido-4-benzoyl-1,2,4-triazine-3,5(2H,4H)-dione
C17H12N4O4; MF: 999; RMF: 999; Prob 73.8%; Lib: mainlib; ID: 70684.
105
100

O O
77
NH
50 N

N O
O NH
51

44 55 336
83 122 149
0
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
(mainlib) 6-Benzamido-4-benzoyl-1,2,4-triazine-3,5(2H,4H)-dione

O O

NH
N

N O
O NH

Name: 6-Benzamido-4-benzoyl-1,2,4-triazine-3,5(2H,4H)-dione
Formula: C17H12N4O4
MW: 336 Exact Mass: 336.085855 NIST#: 224140 ID#: 70684 DB: mainlib
Contributor: Chemical Concepts
10 largest peaks:
105 999 | 77 623 | 51 212 | 50 114 | 106 51 | 44 34 | 40 30 | 78 29 | 75 25 | 39 22 |
48 m/z Values and Intensities:
34 3 | 36 2 | 37 6 | 38 10 | 39 22 | 40 30 | 41 12 | 42 9 | 43 22 | 44 34 |
45 4 | 47 2 | 48 3 | 50 114 | 51 212 | 54 9 | 55 9 | 57 8 | 60 1 | 61 2 |
62 3 | 63 4 | 64 2 | 65 2 | 66 1 | 68 1 | 69 9 | 70 6 | 71 2 | 72 2 |
73 6 | 74 21 | 75 25 | 77 623 | 78 29 | 79 1 | 83 1 | 100 1 | 102 11 | 105 999 |
106 51 | 107 1 | 121 1 | 122 2 | 149 1 | 335 3 | 336 11 | 337 2|
Synonyms:
1.N-(4-Benzoyl-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)benzamide #

Page 1 of 1
Hit 1 : Phenacylidene diacetate
C12H12O5; MF: 999; RMF: 999; Prob 40.0%; CAS: 5062-30-6; Lib: mainlib; ID: 70961.
105
100

O
O
77
O

50
O

51
O

29 38 62 89 135 155
0
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(mainlib) Phenacylidene diacetate

O
O

Name: Phenacylidene diacetate

Formula: C12H12O5
MW: 236 Exact Mass: 236.068474 CAS#: 5062-30-6 NIST#: 240874 ID#: 70961 DB: mainlib
Other DBs: None
Contributor: Japan AIST/NIMC Database- Spectrum MS-IW-7033
10 largest peaks:
105 999 | 77 663 | 51 176 | 106 103 | 50 63 | 78 48 | 74 24 | 76 19 | 75 13 | 29 11 |
34 m/z Values and Intensities:
26 2 | 27 9 | 28 6 | 29 11 | 37 7 | 38 10 | 39 9 | 47 6 | 49 6 | 50 63 |
51 176 | 52 10 | 53 2 | 61 4 | 62 5 | 63 5 | 73 6 | 74 24 | 75 13 | 76 19 |
77 663 | 78 48 | 79 5 | 85 1 | 86 1 | 89 2 | 102 1 | 104 3 | 105 999 | 106 103 |
107 8 | 134 2 | 135 3 | 155 1 |
Synonyms:
1.1-(Acetyloxy)-2-oxo-2-phenylethyl acetate #

Page 1 of 1
Hit 1 : 1,2-Propanedione, 1-phenyl-
C9H8O2; MF: 999; RMF: 999; Prob 54.1%; CAS: 579-07-7; Lib: replib; ID: 14754.
105
100

O
77

50

51
43
15 27 39 62 86 91 122 148
0
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160
(replib) 1,2-Propanedione, 1-phenyl-

Name: 1,2-Propanedione, 1-phenyl-

Formula: C9H8O2
MW: 148 Exact Mass: 148.052429 CAS#: 579-07-7 NIST#: 231945 ID#: 14754 DB: replib
Other DBs: Fine, TSCA, HODOC, NIH, EINECS
Contributor: Japan AIST/NIMC Database- Spectrum MS-NW-3299
10 largest peaks:
105 999 | 77 607 | 51 160 | 43 102 | 106 78 | 50 53 | 78 43 | 148 24 | 15 20 | 76 20 |
44 m/z Values and Intensities:
14 3 | 15 20 | 18 1 | 26 2 | 27 10 | 28 4 | 29 1 | 37 5 | 38 9 | 39 10 |
40 1 | 41 1 | 42 5 | 43 102 | 44 2 | 49 4 | 50 53 | 51 160 | 52 9 | 53 3 |
56 1 | 61 3 | 62 4 | 63 4 | 65 1 | 73 4 | 74 17 | 75 11 | 76 20 | 77 607 |
78 43 | 79 1 | 86 1 | 89 1 | 91 1 | 103 9 | 104 3 | 105 999 | 106 78 | 107 5 |
122 10 | 123 1 | 148 24 | 149 2 |
Synonyms:
1.Acetylbenzoyl
2.Benzoyl methyl ketone
Page 1 of 2
3.Benzoylacetyl
4.Methylphenylglyoxal
5.Phenylmethyldiketone
6.Pyruvophenone
7.1-Phenyl-1,2-propanedione
8.3-Phenyl-2,3-propanedione
9.Methyl phenyl diketone
10.1-Phenyl-1,2-propandione

Page 2 of 2
File :C:\msdchem\1\data\k.D
Operator : A
Acquired : 28 Apr 2024 using AcqMethod Scan.M
Instrument : GCMS5975
Sample Name:k
Misc Info :
Vial Number: 1

Abundance TIC:k.D\data.ms
300000017.459

2800000

2600000

2400000

2200000

2000000

1800000

1600000

1400000

1200000

1000000 19.021

800000 24.674
18.094 27.140
21.647
600000 20.394 21.762
19.582
19.954
19.719 20.709
400000
Time--> 17.50 18.00 18.50 19.00 19.50 20.00 20.50 21.00 21.50 22.00 22.50 23.00 23.50 24.00 24.50 25.00 25.50 26.00 26.50 27.00
 Area Percent Report

Data Path : C:msdchem1datak

Data File : k.D

Acq On : 2 8 Apr 2024 14:49
Operator : A
Sample : k
Misc :
ALS Vial : 1 Sample Multiplier: 1.0

Integration Parameters: rteint.p

Integrator: RTE
Smoothing : ON Filtering: 5
Sampling : 1 Min Area: 15 Area counts
Start Thrs: 0.2 Max Peaks: 13
Stop Thrs : 0 Peak Location: TOP

If leading or trailing edge < 100 prefer < Baseline drop else tangent >
Peak separation: 5

Method : C:msdchem1methodsSCAN.M
Title : Btex

Signal : TIC: k.Ddata.ms

peak R.T. first max last PK peak corr. corr. % of

# min scan scan scan TY height area % max. total
--- ----- ----- ---- ---- --- ------- ------- ------
-------
1 17.459 59 65 83 rVB9 2169688 3924763 100.00% 54.711%
2 18.094 174 176 181 rVB9 88130 138911 3.54% 1.936%
3 19.021 332 338 344 rBV9 522638 951686 24.25% 13.267%
4 19.582 428 436 439 rVV9 80012 176632 4.50% 2.462%
5 19.719 457 460 466 rVB9 79144 161325 4.11%
2.249%

6 19.954 498 501 507 rVB9 79945 158584 4.04% 2.211%

7 20.394 568 578 586 rBV9 193063 423918 10.80% 5.909%
8 20.709 626 633 638 rVB9 75858 175551 4.47% 2.447%
9 21.647 791 797 801 rBV9 118973 252374 6.43% 3.518%
10 21.762 810 817 820 rBV9 78305 162181 4.13%
2.261%

11 24.674 1322 1326 1331 rBV9 156237 312676 7.97% 4.359%

12 27.140 1753 1757 1762 rBV9 98228 191610 4.88% 2.671% 13
31.512 2519 2521 2526 rBV9 90053 143356 3.65% 1.998%

Sum of corrected areas: 7173567