ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004610
RECORD_TITLE: METHYL (9Z,11E)-13-BENZOYLOXYOCTADCADIENOATE; 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$NAME: METHYL (9Z,11E)-13-BENZOYLOXYOCTADCADIENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₈O₄
CH$EXACT_MASS: 414.27701
CH$SMILES: CCCCCC(C=CC=CCCCCCCCC(=O)OC)OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C26H38O4/c1-3-4-13-20-24(30-26(28)23-18-14-12-15-19-23)21-16-10-8-6-5-7-9-11-17-22-25(27)29-2/h8,10,12,14-16,18-19,21,24H,3-7,9,11,13,17,20,22H2,1-2H3/b10-8-,21-16+
CH$LINK: INCHIKEY FXZQUTBDAOOHKA-KIMURVHYSA-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$SPLASH: splash10-0006-0090000000-29a4a63a4f67ed988380
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  105 6.65 67
  123 8.53 85
  292 6.37 64
  293 99.99 999
  294 73.82 738
  295 9.2 92
  307 6.77 68
  415 5.39 54
  416 3.42 34
//