ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004608
RECORD_TITLE: METHYL (12Z,15Z)-9,10-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$NAME: METHYL (12Z,15Z)-9,10-DIHYDROXYOCTADECADIENOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₃₄O₄
CH$EXACT_MASS: 326.24571
CH$SMILES: CCC=CCC=CCC(O)C(O)CCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H34O4/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h4-5,8,11,17-18,20-21H,3,6-7,9-10,12-16H2,1-2H3/b5-4-,11-8-
CH$LINK: INCHIKEY XFTKSSHPEKMBJD-YMVJEYMASA-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$SPLASH: splash10-004i-0019000000-36f712d0374c73082a10
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  95 1.61 16
  109 1.93 19
  113 1.23 12
  123 1.22 12
  139 1.17 12
  155 1.72 17
  185 3.96 40
  187 8.23 82
  199 2.63 26
  217 8.61 86
  218 1.06 11
  225 2.86 29
  259 1.22 12
  277 7.27 73
  278 1.46 15
  282 1.29 13
  283 1.44 14
  291 15.3 153
  292 3.42 34
  293 1.23 12
  295 1.3 13
  307 3.5 35
  308 1.37 14
  309 66.71 667
  310 15.12 151
  311 2.96 30
  313 2.05 21
  315 1.2 12
  323 2.06 21
  325 6.08 61
  326 4.96 50
  327 99.99 999
  328 42.97 430
  329 8.61 86
  330 1.32 13
  331 4.6 46
  339 1.77 18
  341 2.56 26
  343 9.76 98
  344 2.11 21
  347 1.64 16
  365 2.07 21
  371 1.1 11
  383 1.18 12
//