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MassBank Record: MSBNK-BGC_Munich-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)

ACCESSION: MSBNK-BGC_Munich-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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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
//

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