ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004600
RECORD_TITLE: 4-BROMOBENZOYLMETHYL (9Z,12Z)-15,16-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$NAME: 4-BROMOBENZOYLMETHYL (9Z,12Z)-15,16-EPOXYOCTADECADIENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₅BrO₄
CH$EXACT_MASS: 490.17187
CH$SMILES: C(C(CC=CCC=CCCCCCCCC(=O)OCC(=O)c(c2)ccc(Br)c2)1)(CC)O1
CH$IUPAC: InChI=1S/C26H35BrO4/c1-2-24-25(31-24)14-12-10-8-6-4-3-5-7-9-11-13-15-26(29)30-20-23(28)21-16-18-22(27)19-17-21/h4,6,10,12,16-19,24-25H,2-3,5,7-9,11,13-15,20H2,1H3/b6-4-,12-10-
CH$LINK: INCHIKEY PZWZKKDBNOEWCU-OHPMOLHNSA-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$SPLASH: splash10-004l-0090800000-278b5cb89f2558ef863c
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  71 2.3 23
  73 7.1 71
  111 1.5 15
  113 0.16 2
  115 2.6 26
  121 9.2 92
  137 2.6 26
  199 2.62 26
  200 3.2 32
  201 26.4 264
  202 2.2 22
  215 0.65 7
  217 5.7 57
  219 3.3 33
  221 1.7 17
  237 0.37 4
  255 1.5 15
  259 14.1 141
  260 3 30
  275 0.22 2
  276 2.5 25
  277 99.99 999
  278 21.8 218
  279 0.57 6
  293 3 30
  295 27.8 278
  296 5.6 56
  297 0.35 4
  315 3 30
  333 2.6 26
  369 2.3 23
  371 0.17 2
  395 1.7 17
  413 3.2 32
  433 7.1 71
  434 0.22 2
  435 7 70
  436 1.8 18
  473 32.5 325
  474 1.02 10
  475 33.6 336
  476 10.1 101
  477 3.2 32
  491 6.15 62
  492 19.5 195
  493 64.9 649
  494 18.8 188
  495 5 50
//