ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004607
RECORD_TITLE: METHYL (9Z,12Z)-15-16-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$NAME: METHYL (9Z,12Z)-15-16-DIHYDROXYOCTADECADIENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₄O₄
CH$EXACT_MASS: 326.24571
CH$SMILES: COC(=O)CCCCCCCC=CCC=CCC(O)C(O)CC
CH$IUPAC: InChI=1S/C19H34O4/c1-3-17(20)18(21)15-13-11-9-7-5-4-6-8-10-12-14-16-19(22)23-2/h5,7,11,13,17-18,20-21H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5-,13-11-
CH$LINK: INCHIKEY KVWRAGFRXOWQHJ-DPTWWRMPSA-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$SPLASH: splash10-004i-0019000000-ce7a76b04d63428a4a04
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  115 2.8 28
  187 3.3 33
  217 1.3 13
  237 0.21 2
  238 2 20
  239 3.1 31
  249 1.4 14
  251 0.32 3
  259 1.1 11
  267 1.8 18
  277 9.5 95
  278 0.22 2
  291 15 150
  292 3.5 35
  293 1.4 14
  295 0.32 3
  307 3.1 31
  309 43.6 436
  310 8.6 86
  311 0.18 2
  323 1.3 13
  325 3 30
  326 2.9 29
  327 99.99 999
  328 29.3 293
  329 6 60
//