ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004604
RECORD_TITLE: 4-BROMOBENZOYLMETHYL (12Z,15Z)-9,10-EPOXYOCTADECADIENOATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KATO T, DEPT. OF CHEM., FAC. OF SCI., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 4-BROMOBENZOYLMETHYL (12Z,15Z)-9,10-EPOXYOCTADECADIENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₅BrO₄
CH$EXACT_MASS: 490.17187
CH$SMILES: C(C(CCCCCCCC(=O)OCC(=O)c(c2)ccc(Br)c2)1)(CC=CCC=CCC)O1
CH$IUPAC: InChI=1S/C26H35BrO4/c1-2-3-4-5-7-10-13-24-25(31-24)14-11-8-6-9-12-15-26(29)30-20-23(28)21-16-18-22(27)19-17-21/h3-4,7,10,16-19,24-25H,2,5-6,8-9,11-15,20H2,1H3/b4-3-,10-7-
CH$LINK: INCHIKEY RUESRGNEFNCRBK-ZJSQCTGTSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-002f-1580900000-608bf3cc57f7ab53d625
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  71 9 90
  73 29.6 296
  85 5.7 57
  99 0.52 5
  108 5.1 51
  109 7.3 73
  113 8.3 83
  121 4.08 41
  123 9.4 94
  137 11.7 117
  151 16.8 168
  153 0.7 7
  155 9.4 94
  171 7.3 73
  173 15.5 155
  185 0.63 6
  199 80.7 807
  200 9.5 95
  201 82.6 826
  202 0.69 7
  215 13.6 136
  217 10.5 105
  259 14.5 145
  277 99.99 999
  278 20.7 207
  279 10.5 105
  293 6.5 65
  295 8.22 82
  296 17 170
  297 9.7 97
  367 5.7 57
  369 2.33 23
  371 18.3 183
  413 9.4 94
  473 27.1 271
  474 0.83 8
  475 27.5 275
  476 8.1 81
  491 96.2 962
  492 2.9 29
  493 97.8 978
  494 29.3 293
  495 8.5 85
//