ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005347
RECORD_TITLE: (Z,Z,Z,Z)-6,9,12,15-OCTADECATETRAENOIC 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$NAME: (Z,Z,Z,Z)-6,9,12,15-OCTADECATETRAENOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₀O₂
CH$EXACT_MASS: 290.22458
CH$SMILES: CCC([H])=C([H])CC([H])=C([H])CC([H])=C([H])CC([H])=C([H])CCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3/b5-4-,8-7-,11-10-,14-13-
CH$LINK: INCHIKEY BIRKCHKCDPCDEG-GJDCDIHCSA-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 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0aru-9500000000-2905ff8debae0e8c3a3f
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  40 2.29 23
  41 13.68 137
  43 10.85 109
  53 1.51 15
  55 18.24 182
  56 1.15 12
  57 4.52 45
  59 3.71 37
  65 1.23 12
  66 8.46 85
  67 39.19 392
  68 2.43 24
  69 13.32 133
  71 1.2 12
  74 7.95 80
  77 10.84 108
  78 13.49 135
  79 99.99 999
  80 47.93 479
  81 25.06 251
  82 7.57 76
  83 5.88 59
  84 4.35 44
  85 4.49 45
  87 10.94 109
  91 29.41 294
  92 14.65 147
  93 60.31 603
  94 24.16 242
  95 16.74 167
  96 1.35 14
  97 3.83 38
  98 1.46 15
  104 1.88 19
  105 34.02 340
  106 16.58 166
  107 25.61 256
  108 43.03 430
  109 6.43 64
  111 1.04 10
  117 4.43 44
  118 1.56 16
  119 24.91 249
  120 15.57 156
  121 12.72 127
  122 12.79 128
  123 2.13 21
  131 6.34 63
  132 1.17 12
  133 14.23 142
  134 9.55 96
  135 15.06 151
  136 3.5 35
  145 3.2 32
  146 1.7 17
  147 10.61 106
  148 6.54 65
  149 4.55 46
  161 14.32 143
  162 7.58 76
  163 1.95 20
  171 1.9 19
  175 6.95 70
  189 3.41 34
  194 8.08 81
  215 1.39 14
  221 8.49 85
  222 3.51 35
  234 2.12 21
  261 1.37 14
  290 1.4 14
//