MassBank Record: RP029612

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Docosahexaenoic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: RP029612
RECORD_TITLE: Docosahexaenoic 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 296

CH$NAME: Docosahexaenoic acid CH$NAME: Docosahexaenoic acid (22:6(n-3)) CH$NAME: 4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoic acid CH$NAME: DHA CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C22H32O2 CH$EXACT_MASS: 328.24023 CH$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: CHEMSPIDER 393183 CH$LINK: COMPTOX DTXSID5040465 CH$LINK: HMDB HMDB02183 CH$LINK: INCHIKEY MBMBGCFOFBJSGT-KUBAVDMBSA-N CH$LINK: KEGG C06429 CH$LINK: LIPIDBANK DFA0224 CH$LINK: LIPIDMAPS LMFA01030185 CH$LINK: PUBCHEM CID:445580
AC$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 6.764 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: splash10-0059-1179000000-289993a223b524e7c74f PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 67.0558 128 125 83.0468 32 31 119.0875 30 29 138.1378 30 29 175.1487 42 41 177.1663 58 57 218.2007 28 27 229.198 102 100 283.2434 786 772 310.2278 34 33 325.1343 28 27 327.2336 1016 999 //