ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003329
RECORD_TITLE: BUTYL 12-CARBOXYMETHYL-9-OCTADECENOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: BUTYL 12-CARBOXYMETHYL-9-OCTADECENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₄₄O₄
CH$EXACT_MASS: 396.32396
CH$SMILES: CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)CC(O)=O
CH$IUPAC: InChI=1S/C24H44O4/c1-3-5-7-14-17-22(21-23(25)26)18-15-12-10-8-9-11-13-16-19-24(27)28-20-6-4-2/h12,15,22H,3-11,13-14,16-21H2,1-2H3,(H,25,26)/b15-12+
CH$LINK: INCHIKEY ZRMLXPMBVUFXBZ-NTCAYCPXSA-N

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0lea-9400000000-22aa4328ab64d5f7c923
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  53 11.1 111
  54 99.99 999
  55 48.3 483
  56 67.7 677
  57 4 40
  58 2.7 27
  59 12.7 127
  60 0.67 7
  65 3.4 34
  66 4.2 42
  67 82.2 822
  68 3.35 34
  69 59.6 596
  70 11.5 115
  71 10.8 108
  73 1.11 11
  77 5.5 55
  78 3.1 31
  79 24.5 245
  80 1.81 18
  81 89.4 894
  82 39.7 397
  83 5.7 57
  84 1.89 19
  85 8.8 88
  87 5.5 55
  91 7.3 73
  93 1.58 16
  94 16.4 164
  95 48.8 488
  96 35.9 359
  97 3.88 39
  98 25.8 258
  99 7.6 76
  101 7.1 71
  105 0.38 4
  106 3.8 38
  107 10.4 104
  108 10.2 102
  109 2.62 26
  110 22.2 222
  111 13.3 133
  112 6.5 65
  113 0.84 8
  114 3.2 32
  115 6.5 65
  116 3 30
  117 0.8 8
  119 5.2 52
  121 12.2 122
  122 10.8 108
  123 2.04 20
  124 19.1 191
  125 8.3 83
  127 4.4 44
  129 0.72 7
  133 4 40
  135 11.9 119
  136 8.6 86
  137 1.43 14
  138 11.8 118
  139 6.3 63
  141 4.3 43
  147 0.54 5
  148 5.1 51
  149 8.5 85
  150 15.8 158
  151 1.01 10
  152 6.7 67
  153 5.4 54
  155 10.6 106
  157 0.42 4
  159 24.5 245
  163 5.2 52
  164 13.5 135
  165 1.06 11
  166 17.3 173
  167 8.5 85
  171 7.1 71
  177 0.4 4
  178 8.8 88
  179 5 50
  180 5.1 51
  181 0.47 5
  183 3.8 38
  185 4.4 44
  195 5.1 51
  208 0.52 5
  209 3.4 34
//