MassBank Record: RP030503



 Eicosapentaenoic 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: RP030503
RECORD_TITLE: Eicosapentaenoic 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 305

CH$NAME: Eicosapentaenoic acid CH$NAME: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C20H30O2 CH$EXACT_MASS: 302.2246 CH$SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CH$IUPAC: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- CH$LINK: CAS 10417-94-4 CH$LINK: CHEBI 28364 CH$LINK: KEGG C06428 CH$LINK: LIPIDMAPS LMFA01030759 CH$LINK: PUBCHEM CID:446284 CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N CH$LINK: CHEMSPIDER 393682
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$CHROMATOGRAPHY: RETENTION_TIME 6.590 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 303.2319 MS$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$SPLASH: splash10-000x-9600000000-096d49b95e8a269e8fb8 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 68.0574 188 211 69.0331 94 105 77.0381 74 83 80.0585 86 96 81.0692 838 944 83.0497 58 65 91.0262 54 60 91.0534 886 999 93.0698 794 895 94.0857 100 112 95.0492 98 110 95.0858 246 277 105.0703 416 469 106.0727 52 58 107.085 230 259 117.0563 60 67 117.0704 50 56 119.0857 260 293 120.0899 64 72 131.0854 132 148 145.1 92 103 154.0773 44 49 155.0865 94 105 159.0771 58 65 159.1154 134 151 160.1192 36 40 161.1316 82 92 162.1025 102 115 163.1118 36 40 170.1034 70 78 171.1173 102 115 174.1361 56 63 183.1176 120 135 187.1074 50 56 189.1352 38 42 195.1127 68 76 197.1287 36 40 201.1709 38 42 207.1374 50 56 213.1659 56 63 234.1603 46 51 247.168 48 54 //