MassBank Record: RP029602



 Docosahexaenoic 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: RP029602
RECORD_TITLE: Docosahexaenoic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.780 min AC$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$SPLASH: splash10-004i-1789000000-ee00cb255ff6f678c88a PK$NUM_PEAK: 137 PK$PEAK: m/z int. rel.int. 67.1694 106 22 69.9919 42 8 75.0313 38 8 82.074 54 11 83.0854 56 11 85.0283 36 7 88.0524 104 22 93.0702 164 34 94.0739 70 14 95.0851 170 36 97.1019 38 8 107.0851 188 39 109.0075 38 8 109.1022 124 26 110.1058 72 15 117.0203 46 9 118.1093 80 16 119.0815 40 8 121.1023 66 14 123.1178 80 16 127.1236 96 20 131.0845 42 8 134.0925 50 10 135.0797 54 11 138.0426 44 9 147.1175 266 56 148.1192 60 12 149.1331 56 11 151.0747 38 8 153.0898 64 13 160.1218 38 8 161.097 56 11 161.1329 154 32 162.1607 46 9 163.1108 42 8 163.1468 390 82 164.0375 40 8 167.1069 94 19 171.1127 56 11 172.1241 52 11 173.072 60 12 173.093 64 13 173.1318 244 51 175.0304 36 7 175.1104 40 8 175.1472 216 45 176.1512 44 9 177.0286 100 21 177.1156 38 8 179.1055 38 8 181.1004 116 24 183.118 70 14 185.0969 54 11 186.1398 54 11 187.1106 66 14 187.1459 286 60 189.1634 242 51 191.1438 40 8 191.1801 40 8 193.1218 96 20 193.1477 40 8 194.1303 56 11 195.091 50 10 195.104 42 8 196.04 36 7 196.1216 36 7 199.1126 84 17 199.1463 38 8 200.1544 44 9 201.1633 228 48 203.1063 96 20 203.1431 74 15 203.1798 70 14 204.1962 46 9 205.1207 122 25 207.1374 274 58 207.1722 40 8 208.239 42 8 209.1302 60 12 209.1543 40 8 215.178 178 37 216.1883 132 28 219.1377 58 12 221.1528 102 21 223.137 36 7 223.1491 82 17 224.0469 48 10 225.1584 50 10 227.1426 176 37 229.001 134 28 229.1558 160 33 229.1942 100 21 234.1592 38 8 234.236 42 8 235.1674 80 16 237.1638 108 22 239.1369 48 10 241.1575 154 32 243.1693 38 8 244.1712 54 11 245.1542 128 27 247.1706 82 17 254.096 50 10 255.1753 64 13 258.0291 36 7 259.1685 154 32 261.1141 48 10 261.1829 64 13 264.9914 96 20 265.1933 54 11 265.205 36 7 265.2301 80 16 267.2068 74 15 269.1637 40 8 269.1873 44 9 269.2269 320 67 270.2326 130 27 271.2032 42 8 283.2028 128 27 288.2081 64 13 289.0719 52 11 289.2019 36 7 293.2283 260 55 294.2296 42 8 299.2021 42 8 301.216 60 12 304.2131 68 14 310.1556 36 7 311.2018 70 14 311.2371 496 105 320.199 42 8 327.245 48 10 329.2471 4704 999 331.1564 52 11 331.1818 36 7 331.2045 52 11 331.2528 92 19 //