ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004597
RECORD_TITLE: 4-BROMOBENZOYLMETHYL(12Z)-9,10-EPOXYOCTAD; 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$NAME: 4-BROMOBENZOYLMETHYL(12Z)-9,10-EPOXYOCTAD
CH$NAME: ECAENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₇BrO₄
CH$EXACT_MASS: 492.18752
CH$SMILES: C(C(CCCCCCCC(=O)OCC(=O)c(c2)ccc(Br)c2)1)(CC=CCCCCC)O1
CH$IUPAC: InChI=1S/C26H37BrO4/c1-2-3-4-5-7-10-13-24-25(31-24)14-11-8-6-9-12-15-26(29)30-20-23(28)21-16-18-22(27)19-17-21/h7,10,16-19,24-25H,2-6,8-9,11-15,20H2,1H3/b10-7-
CH$LINK: INCHIKEY SQSKIUQVTZZYPC-YFHOEESVSA-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$SPLASH: splash10-0002-0390200000-21066f4e1a3834e2526f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  69 3.8 38
  71 5.6 56
  72 3.8 38
  73 1.36 14
  85 4.1 41
  99 3.5 35
  113 6.7 67
  121 4.13 41
  122 4.4 44
  123 5.2 52
  137 10 100
  153 1.3 13
  155 6.9 69
  171 12.4 124
  173 8.6 86
  185 0.59 6
  199 46.3 463
  200 6.1 61
  201 48.6 486
  202 0.43 4
  215 4.5 45
  277 4 40
  279 81.2 812
  280 1.67 17
  281 7.4 74
  293 3.7 37
  295 7.7 77
  297 99.99 999
  298 20.7 207
  299 6.8 68
  335 3.5 35
  369 0.59 6
  415 4.1 41
  475 5.8 58
  477 6.2 62
  493 3.43 34
  494 10.6 106
  495 34.9 349
  496 10.3 103
//