MassBank Record: RP029611



 Docosahexaenoic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP029611
RECORD_TITLE: Docosahexaenoic 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 296

CH$NAME: Docosahexaenoic acid CH$NAME: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C22H32O2 CH$EXACT_MASS: 328.2402 CH$SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O CH$IUPAC: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- CH$LINK: CAS 6217-54-5 CH$LINK: CHEBI 28125 CH$LINK: KEGG C06429 CH$LINK: LIPIDMAPS LMFA01030185 CH$LINK: PUBCHEM CID:445580 CH$LINK: INCHIKEY MBMBGCFOFBJSGT-KUBAVDMBSA-N CH$LINK: CHEMSPIDER 393183
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$CHROMATOGRAPHY: RETENTION_TIME 6.764 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.2324 MS$FOCUSED_ION: PRECURSOR_M/Z 327.233 MS$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$SPLASH: splash10-004i-0019000000-49fc3e00259f41f18ded PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 67.0547 36 2 131.0865 32 2 227.2023 30 2 229.1958 52 4 230.1989 28 2 249.1869 30 2 283.2432 1638 126 298.2265 28 2 327.2321 12950 999 //