ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005354
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 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a7m-9300000000-75b4a3d615bd452aa011
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  41 12.81 128
  43 10.43 104
  45 1.17 12
  53 1.27 13
  54 4.79 48
  55 24.77 248
  56 3.37 34
  57 7.07 71
  59 6.19 62
  60 1.17 12
  65 1.56 16
  66 8.68 87
  67 51.55 516
  68 14.74 147
  69 13.39 134
  74 5.9 59
  77 6.34 63
  78 12.96 130
  79 99.99 999
  80 46.91 469
  81 49.92 499
  82 10.79 108
  83 7.56 76
  85 3.66 37
  87 11.4 114
  89 1.04 10
  91 13.05 131
  92 4.71 47
  93 59.38 594
  94 29.37 294
  95 61.29 613
  96 8.65 87
  97 7.66 77
  99 2.33 23
  101 4.6 46
  105 8.02 80
  106 4.24 42
  107 29.34 293
  108 56.65 567
  109 16.85 169
  111 1.49 15
  115 3.25 33
  117 1.02 10
  119 1.53 15
  120 1.66 17
  121 22.04 220
  122 12.54 125
  123 5.6 56
  129 1.98 20
  131 2.88 29
  133 1.79 18
  134 1.65 17
  135 13.3 133
  136 10.8 108
  137 2.96 30
  141 1.07 11
  145 2 20
  147 3.72 37
  149 12.01 120
  150 5.63 56
  151 1.48 15
  161 1.27 13
  163 3.67 37
  164 3.25 33
  173 3.68 37
  178 1.29 13
  191 2.38 24
  223 2.11 21
  236 5.69 57
  237 1 10
  261 3.38 34
  292 7.3 73
  293 1.25 13
//