ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004609
RECORD_TITLE: METHYL (9Z,15Z)-12,13-DIHYDROXYOCTADECADIENOATE; 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$NAME: METHYL (9Z,15Z)-12,13-DIHYDROXYOCTADECADIENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₄O₄
CH$EXACT_MASS: 326.24571
CH$SMILES: CCC=CCC(O)C(O)CC=CCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H34O4/c1-3-4-11-14-17(20)18(21)15-12-9-7-5-6-8-10-13-16-19(22)23-2/h4,9,11-12,17-18,20-21H,3,5-8,10,13-16H2,1-2H3/b11-4-,12-9-
CH$LINK: INCHIKEY KXVOHHSKVDULRX-UZXKCJFBSA-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$SPLASH: splash10-004i-0019000000-4a22a1f7b550a3f8b7c6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  155 1.2 12
  198 1 10
  199 0.7 7
  227 0.21 2
  239 0.6 6
  257 4.1 41
  258 0.7 7
  265 0.08 1
  277 1.9 19
  291 9.8 98
  292 2.3 23
  307 0.07 1
  309 15.3 153
  310 3.2 32
  311 0.6 6
  323 0.23 2
  324 0.5 5
  325 2 20
  326 0.7 7
  327 99.99 999
  328 22.4 224
  329 4.6 46
//