MassBank Record: RP029603



 Docosahexaenoic 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: RP029603
RECORD_TITLE: Docosahexaenoic 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.780 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.075 MS$FOCUSED_ION: PRECURSOR_M/Z 329.2475 MS$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$SPLASH: splash10-00l6-9610000000-d64c0550d58860e01916 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 66.0427 44 36 67.0536 1198 999 79.0634 38 31 81.0696 840 700 85.0287 48 40 86.0964 36 30 91.0537 856 713 92.0582 50 41 93.0696 560 466 95.0856 278 231 105.042 48 40 105.0701 138 115 107.086 284 236 109.0644 132 110 111.0808 48 40 113.0592 40 33 117.0662 120 100 119.1552 130 108 121.1003 238 198 129.0698 82 68 135.0767 44 36 138.1133 48 40 141.0688 58 48 145.1025 168 140 147.1159 188 156 151.1436 92 76 157.1018 104 86 158.106 40 33 161.1314 144 120 167.0856 44 36 171.1153 62 51 173.1421 64 53 175.1493 36 30 181.1021 36 30 185.134 40 33 187.1479 102 85 188.1508 36 30 189.1615 42 35 199.1485 56 46 200.0471 46 38 200.1508 38 31 201.1628 56 46 209.0248 40 33 212.1527 70 58 223.1493 78 65 225.126 46 38 227.1773 52 43 229.1598 44 36 245.0027 36 30 //