MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005358
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005358
RECORD_TITLE: (Z,Z,Z)-9,12,15-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$NAME: (Z,Z,Z)-9,12,15-OCTADECATRIENOIC ACID METHYL ESTER
CH$NAME: METHYL ALPHA-LINOLENATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H32O2
CH$EXACT_MASS: 292.24023
CH$SMILES: CCC([H])=C([H])CC([H])=C([H])CC([H])=C([H])CCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
CH$LINK: INCHIKEY
DVWSXZIHSUZZKJ-YSTUJMKBSA-N
CH$LINK: COMPTOX
DTXSID5041560
AC$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: splash10-055f-9100000000-b4672589fefe1c9de76b
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
40 3.36 34
41 63.91 639
42 5.97 60
43 24.27 243
45 3.36 34
51 2.71 27
53 17.52 175
54 11.91 119
55 51.99 520
56 3.84 38
57 5.62 56
59 16.52 165
60 1.47 15
63 1.24 12
65 8.96 90
66 11.1 111
67 64.73 647
68 19.07 191
69 18.93 189
71 2.48 25
73 2.08 21
74 12.78 128
77 23.71 237
78 11.04 110
79 99.99 999
80 42.71 427
81 50.26 503
82 10.88 109
83 6.98 70
84 1.47 15
85 2.97 30
87 12.5 125
88 1.47 15
91 27.4 274
92 6.17 62
93 46.5 465
94 20.63 206
95 54.65 547
96 6.68 67
97 3.31 33
101 1.8 18
105 7.01 70
106 4.46 45
107 17.69 177
108 38.35 384
109 11.7 117
110 1.87 19
111 2.99 30
115 2.27 23
117 2.8 28
119 3.88 39
120 3.1 31
121 14.32 143
122 4.36 44
123 4.36 44
129 2.01 20
131 1.78 18
133 2.92 29
135 9.37 94
136 6.68 67
137 1.86 19
147 1.63 16
149 7.8 78
150 4 40
151 1.2 12
163 2.73 27
164 1.98 20
173 2.7 27
175 1.29 13
189 1.03 10
191 2.38 24
236 3.71 37
237 1.43 14
261 3.02 30
263 1.5 15
292 6.49 65
293 2.69 27
//
