MassBank Record: RP029503



 Linoleic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP029503
RECORD_TITLE: Linoleic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 295

CH$NAME: Linoleic acid CH$NAME: (9Z,12Z)-octadeca-9,12-dienoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H32O2 CH$EXACT_MASS: 280.2402 CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- CH$LINK: CAS 60-33-3 CH$LINK: CHEBI 17351 CH$LINK: KEGG C01595 CH$LINK: LIPIDMAPS LMFA01030120 CH$LINK: PUBCHEM CID:5280450 CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N CH$LINK: CHEMSPIDER 4444105
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 POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.958 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0749 MS$FOCUSED_ION: PRECURSOR_M/Z 281.2475 MS$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$SPLASH: splash10-001i-9000000000-59416a5aad3f4a07f1ff PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 55.0174 40 27 57.0698 108 74 59.0486 88 60 68.0576 70 48 72.0439 48 33 72.0802 56 38 77.038 94 65 81.0694 1444 999 83.049 142 98 83.0854 660 456 84.0926 68 47 87.0437 38 26 88.0748 44 30 92.0575 98 67 93.0697 394 272 95.0851 770 532 97.1007 164 113 108.0899 44 30 123.118 86 59 149.0233 108 74 151.1469 40 27 160.0762 42 29 //