MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004607
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
//
system version 2.2.8-SNAPSHOT