MassBank Record: RP030502



 Eicosapentaenoic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP030502
RECORD_TITLE: Eicosapentaenoic acid; LC-ESI-QTOF; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.590 min AC$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$SPLASH: splash10-0udi-1976000000-9bf0dbd228426b3b4af0 PK$NUM_PEAK: 130 PK$PEAK: m/z int. rel.int. 48.0573 46 10 51.0805 42 9 57.0698 42 9 69.0695 82 18 71.0491 66 14 82.0734 88 19 86.9945 36 8 91.0391 40 9 91.0541 248 56 92.0583 50 11 93.069 292 65 95.0852 196 44 96.0312 44 9 97.1005 116 26 103.0187 36 8 104.1303 56 12 105.0691 110 24 109.0165 48 10 119.086 110 24 121.1017 242 54 131.0865 54 12 133.101 110 24 135.0796 72 16 143.0608 36 8 145.1005 82 18 147.1155 144 32 148.1196 36 8 149.0958 60 13 149.1323 260 58 153.1154 40 9 155.0826 48 10 157.1009 104 23 159.1153 64 14 161.0966 152 34 161.1318 278 62 162.1352 72 16 163.1123 108 24 164.1151 38 8 165.1237 76 17 167.1063 128 28 169.1022 36 8 169.9873 52 11 171.1162 180 40 171.1391 38 8 172.124 50 11 173.0583 38 8 173.1332 128 28 175.1114 204 46 175.1491 444 100 176.1536 100 22 177.0292 58 13 177.1265 70 15 177.1608 40 9 179.1072 84 18 180.0686 38 8 180.1604 80 18 181.1224 166 37 182.1294 106 23 183.0536 36 8 183.116 128 28 184.1189 64 14 185.1341 106 23 187.1132 124 28 187.1463 112 25 188.1512 38 8 189.1273 84 18 189.162 286 64 190.1304 102 23 190.1668 60 13 191.1079 116 26 191.1396 98 22 193.1212 290 65 194.1609 52 11 194.1786 36 8 195.1381 74 16 197.1328 226 51 200.2249 40 9 201.0527 36 8 201.1286 162 36 201.1625 66 14 202.169 84 18 203.1437 44 9 203.1763 98 22 203.2493 62 14 207.1393 144 32 208.096 48 10 209.0261 44 9 211.1474 234 52 213.0692 40 9 214.1676 36 8 215.1438 80 18 219.1373 200 45 220.1467 46 10 220.2076 82 18 221.1544 368 83 225.1619 62 14 228.0432 42 9 230.1626 48 10 231.0921 94 21 233.1538 206 46 234.1602 68 15 235.1675 70 15 235.2055 46 10 236.1861 66 14 237.185 68 15 239.179 64 14 241.1915 148 33 243.1733 96 21 243.2097 160 36 244.1784 68 15 246.2062 62 14 247.1701 194 43 249.1855 64 14 255.1157 48 10 257.1899 182 41 258.1988 50 11 258.2098 58 13 261.185 228 51 265.1942 46 10 267.0207 48 10 267.2098 240 54 268.2133 206 46 269.1064 50 11 271.0877 42 9 274.0846 88 19 279.1838 48 10 285.2217 428 96 286.2308 66 14 301.1911 110 24 303.2321 4422 999 //