ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004602
RECORD_TITLE: 4-BROMOBENZOYLMETHYL (9Z,15Z)-12,13-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$NAME: 4-BROMOBENZOYLMETHYL (9Z,15Z)-12,13-EPOXYOCTADECADIENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₅BrO₄
CH$EXACT_MASS: 490.17187
CH$SMILES: C(C(CC=CCCCCCCCC(=O)OCC(=O)c(c2)ccc(Br)c2)1)(CC=CCC)O1
CH$IUPAC: InChI=1S/C26H35BrO4/c1-2-3-10-13-24-25(31-24)14-11-8-6-4-5-7-9-12-15-26(29)30-20-23(28)21-16-18-22(27)19-17-21/h3,8,10-11,16-19,24-25H,2,4-7,9,12-15,20H2,1H3/b10-3-,11-8-
CH$LINK: INCHIKEY WUCZJVFIDHJZSJ-OOHFSOINSA-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$SPLASH: splash10-002g-0570900000-122a4413946d5c0b9a7a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  73 3.5 35
  99 2 20
  111 60.8 608
  112 0.49 5
  113 3.2 32
  121 3.2 32
  137 2.4 24
  181 0.41 4
  198 2.5 25
  199 58.3 583
  200 7 70
  201 5.86 59
  202 5.4 54
  207 2 20
  215 6.4 64
  217 0.57 6
  225 3.1 31
  255 2.3 23
  257 2.4 24
  259 1.16 12
  260 2.5 25
  276 2.2 22
  277 99.99 999
  278 2.16 22
  279 4.1 41
  293 2.1 21
  295 33.1 331
  296 0.71 7
  315 2.7 27
  381 2.5 25
  383 3.1 31
  395 0.28 3
  409 3.7 37
  411 2.2 22
  413 4.4 44
  421 0.24 2
  423 2.5 25
  473 29.8 298
  474 9.1 91
  475 3.07 31
  476 9 90
  477 2.7 27
  491 59.5 595
  492 1.84 18
  493 61 610
  494 18.5 185
  495 4.5 45
//