ACCESSION: MSBNK-JEOL_Ltd-JEL00003
RECORD_TITLE: Triolein; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Triolein
CH$NAME: TAG(18:1,18:1,18:1)
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅₇H₁₀₄O₆
CH$EXACT_MASS: 884.78329
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
CH$IUPAC: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
CH$LINK: INCHIKEY PHYFQTYBJUILEZ-IUPFWZBJSA-N
CH$LINK: COMPTOX DTXSID3026988
CH$LINK: PUBCHEM CID:5497163

AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_M/Z 907.77251

PK$SPLASH: splash10-00di-9000002100-20d9845ba8cc221e5ddd
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
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  27.15750 111346 14
  29.08779 113099 14
  39.10374 93740 12
  41.07307 303113 38
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//