ACCESSION: MSBNK-BGC_Munich-RP014312
RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 143

CH$NAME: gamma-Linolenic acid
CH$NAME: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₀O₂
CH$EXACT_MASS: 278.2246
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
CH$LINK: CAS 506-26-3
CH$LINK: CHEBI 28661
CH$LINK: KEGG D07213
CH$LINK: LIPIDMAPS LMFA01030141
CH$LINK: PUBCHEM CID:5280933
CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N
CH$LINK: CHEMSPIDER 4444436
CH$LINK: COMPTOX DTXSID7046170

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.703 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 277.2176
MS$FOCUSED_ION: PRECURSOR_M/Z 277.2173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-004i-0090000000-2540991614651cec5a63
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
177.1661 36 23
277.2186 1508 999
//