MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005360
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005360
RECORD_TITLE: (Z,Z,Z)-6,12,15-OCTADECATRIENOIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAOKA R, KYOTO INSTITUTE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: (Z,Z,Z)-6,12,15-OCTADECATRIENOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H32O2
CH$EXACT_MASS: 292.24023
CH$SMILES: CCC([H])=C([H])CC([H])=C([H])CCCCC([H])=C([H])CCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,13-14H,3,6,9-12,15-18H2,1-2H3/b5-4-,8-7-,14-13-
CH$LINK: INCHIKEY
NTHHALPEFAAFAP-RBIKCNJLSA-N
AC$INSTRUMENT: HITACHI M-80B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00nf-9200000000-d1553d9d354fa07a7d43
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
40 5.21 52
41 97.99 980
42 1.76 18
43 16.34 163
44 2.19 22
45 6.15 62
51 4.63 46
52 1.34 13
53 18.94 189
54 21.7 217
55 51.82 518
56 4.98 50
57 0.91 9
59 18.48 185
60 0.68 7
65 14.95 150
66 12.69 127
67 99.99 999
68 11.45 115
69 13.72 137
71 5 50
73 1.82 18
74 6.6 66
75 0.83 8
77 9 90
78 2.96 30
79 68.59 686
80 27.93 279
81 52.35 524
82 28.74 287
83 10.52 105
85 6.05 61
87 9.32 93
88 1.93 19
91 11.98 120
92 4.7 47
93 37.08 371
94 17.77 178
95 43.08 431
96 14.81 148
97 6.19 62
99 3.37 34
101 2.34 23
105 6.27 63
106 2.65 27
107 15.77 158
108 10.85 109
109 20.12 201
110 4.68 47
111 2.38 24
113 0.43 4
115 5.33 53
116 0.41 4
117 1.94 19
119 5.78 58
120 3.29 33
121 23.36 234
122 12.06 121
123 2.13 21
125 1.61 16
126 0.8 8
131 2.74 27
134 3.93 39
135 11.37 114
136 7.22 72
137 2.64 26
139 0.38 4
145 0.67 7
147 3.55 36
148 1.69 17
149 5.22 52
150 8.8 88
151 1.3 13
154 0.59 6
161 3.48 35
162 0.63 6
163 8.91 89
164 7.51 75
165 1.06 11
173 1.5 15
175 2.34 23
176 0.48 5
177 10.56 106
178 3.94 39
189 0.51 5
191 2.5 25
192 0.82 8
196 0.8 8
207 0.49 5
208 0.37 4
209 1.02 10
210 6.38 64
222 0.79 8
223 0.43 4
235 2.45 25
249 2.7 27
292 2.88 29
//