MassBank Record: RP030501



 Eicosapentaenoic 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: RP030501
RECORD_TITLE: Eicosapentaenoic acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.590 min AC$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$SPLASH: splash10-0udi-0119000000-ebfbede8c5c6d445d442 PK$NUM_PEAK: 126 PK$PEAK: m/z int. rel.int. 45.0572 52 1 63.1749 36 1 83.0128 36 1 87.1171 44 1 91.0546 94 2 91.112 42 1 94.0739 42 1 95.0851 80 2 103.1001 80 2 109.052 62 1 114.0308 64 1 126.0419 68 2 129.0412 90 2 135.0191 56 1 137.0697 88 2 137.1037 46 1 139.2434 82 2 143.999 36 1 145.0976 64 1 147.0802 62 1 147.2304 60 1 148.1695 70 2 149.0965 36 1 149.1039 52 1 149.1332 86 2 150.0903 50 1 151.1471 42 1 154.0786 40 1 158.1297 48 1 161.1339 88 2 162.0795 36 1 163.0289 50 1 163.1105 72 2 164.0842 52 1 164.1204 46 1 165.1281 86 2 167.0594 70 2 167.1079 240 7 168.1264 38 1 168.1608 94 2 173.1336 192 5 175.1235 50 1 175.1493 344 10 175.1792 54 1 177.1632 72 2 178.0419 62 1 179.1076 114 3 180.0304 84 2 181.122 180 5 183.1176 46 1 187.1109 58 1 189.1633 230 6 189.9917 52 1 190.1693 68 2 191.2001 52 1 193.0898 70 2 193.1224 154 4 194.1297 54 1 194.2017 44 1 195.1133 54 1 195.1377 78 2 197.1317 44 1 198.139 66 1 198.2227 44 1 199.013 56 1 199.1373 58 1 200.2368 44 1 201.1631 102 3 201.9912 78 2 203.1792 236 7 207.0246 46 1 207.1184 58 1 207.1377 246 7 212.1546 48 1 214.0173 56 1 215.1432 88 2 216.0007 42 1 216.1527 38 1 219.0311 52 1 219.1627 74 2 221.1536 200 6 222.1255 44 1 226.015 74 2 229.1587 146 4 231.1837 68 2 232.0738 36 1 233.0282 40 1 233.1533 226 6 235.1325 74 2 236.0008 48 1 236.1384 40 1 241.1092 50 1 243.0293 40 1 243.2097 84 2 243.2192 84 2 244.2134 38 1 245.9961 48 1 248.1457 38 1 257.1904 86 2 258.1251 46 1 259.0365 48 1 261.1863 222 6 264.1383 82 2 265.0515 78 2 267.0441 38 1 267.2104 598 18 268.2172 84 2 269.2033 74 2 270.1468 64 1 274.239 46 1 276.1244 48 1 279.009 44 1 282.1139 46 1 284.0474 136 4 285.1961 160 4 285.2212 2036 61 286.1082 42 1 286.2239 238 7 289.1933 36 1 293.1872 74 2 299.1662 194 5 299.1856 244 7 300.1856 38 1 301.1658 52 1 303.2319 33160 999 306.1946 40 1 //