ACCESSION: MSBNK-JEOL_Ltd-JEL00004
RECORD_TITLE: 1-Palmitoyl-2-oleoyl-3-linoleoyl-rac-glycerol; 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$NAME: 1-Palmitoyl-2-oleoyl-3-linoleoyl-rac-glycerol
CH$NAME: TAG(16:0,18:1,18:2)
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅₅H₁₀₀O₆
CH$EXACT_MASS: 856.75199
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
CH$IUPAC: InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3/b19-16-,27-25-,28-26-
CH$LINK: INCHIKEY KGLAHZTWGPHKFF-FBSASISJSA-N
CH$LINK: PUBCHEM CID:9544086

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 879.74121

PK$SPLASH: splash10-00di-9000112100-3f75e67d861916b3ce93
PK$NUM_PEAK: 163
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//