ACCESSION: MSBNK-BGC_Munich-RP029011
RECORD_TITLE: Oleic acid; LC-ESI-QTOF; MS2; CE: 10; 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 290

CH$NAME: Oleic acid
CH$NAME: (Z)-octadec-9-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₄O₂
CH$EXACT_MASS: 282.2559
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
CH$LINK: CAS 112-80-1
CH$LINK: CHEBI 16196
CH$LINK: KEGG C00712
CH$LINK: LIPIDMAPS LMFA01030002
CH$LINK: PUBCHEM CID:445639
CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-KTKRTIGZSA-N
CH$LINK: CHEMSPIDER 393217
CH$LINK: COMPTOX DTXSID1025809

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.283 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 100.9339
MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486
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$SPLASH: splash10-001i-0090000000-d495e7abd2148c8c3582
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
281.2479 2250 999
//