ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005350
RECORD_TITLE: (Z,Z,Z)-6,9,12-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$NAME: (Z,Z,Z)-6,9,12-OCTADECATRIENOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₂O₂
CH$EXACT_MASS: 292.24023
CH$SMILES: CCCCCC([H])=C([H])CC([H])=C([H])CC([H])=C([H])CCCCC(=O)OC
CH$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/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-
CH$LINK: INCHIKEY JFRWATCOFCPIBM-JPFHKJGASA-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$SPLASH: splash10-000x-9200000000-0020be36febd0c21e122
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  41 81.12 811
  42 7.55 76
  43 27.03 270
  44 1.95 20
  45 1.93 19
  50 1.47 15
  51 2.89 29
  53 14.36 144
  54 20.9 209
  55 45.74 457
  56 4.43 44
  57 11.26 113
  58 1.98 20
  59 22.59 226
  63 1.09 11
  65 12.29 123
  66 15.5 155
  67 98.94 989
  68 13.29 133
  69 17.66 177
  71 6.09 61
  74 13.17 132
  77 25.09 251
  78 19.77 198
  79 99.99 999
  80 68.06 681
  81 55.38 554
  82 14.21 142
  83 6.72 67
  84 7.46 75
  85 6.73 67
  87 16.15 162
  91 42.08 421
  92 9.41 94
  93 59.85 599
  94 27.24 272
  95 30.21 302
  96 11.18 112
  97 5.77 58
  99 2.2 22
  101 1.59 16
  105 15.02 150
  106 6.7 67
  107 25.03 250
  108 10.01 100
  109 9.63 96
  110 1.43 14
  117 2.42 24
  118 3.89 39
  119 8.9 89
  120 14.61 146
  121 14.09 141
  122 5.27 53
  123 4.09 41
  131 2.77 28
  133 4.41 44
  134 3.37 34
  135 8.31 83
  136 2.36 24
  137 6.52 65
  144 1.24 12
  147 6.93 69
  148 1.11 11
  149 7.52 75
  150 14.46 145
  151 1.98 20
  157 2.32 23
  161 6.14 61
  162 2.19 22
  163 13.07 131
  164 4.5 45
  175 1.99 20
  176 1.13 11
  177 2.76 28
  194 9.54 95
  221 2.25 23
  222 1.57 16
  292 8.18 82
  293 2.11 21
//