MassBank Record: RP029601



 Docosahexaenoic 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: RP029601
RECORD_TITLE: Docosahexaenoic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.780 min AC$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$SPLASH: splash10-004i-0029000000-2b6f7263370b21c01c16 PK$NUM_PEAK: 149 PK$PEAK: m/z int. rel.int. 48.0447 48 1 91.0538 42 1 93.0566 80 3 94.0491 40 1 105.0333 40 1 106.0988 84 3 110.0601 36 1 112.1125 58 2 118.1474 42 1 124.1128 58 2 131.1067 90 3 132.2075 38 1 143.1416 40 1 144.0897 64 2 146.1401 36 1 147.1135 112 4 148.1104 54 2 149.1311 194 7 151.1348 40 1 153.0555 54 2 157.1598 46 1 161.1317 156 6 162.0555 46 1 162.1377 42 1 165.1261 44 1 167.238 56 2 169.0988 122 4 170.0929 52 2 170.1897 56 2 171.1175 76 3 172.112 38 1 173.0919 54 2 175.148 158 6 176.1528 146 5 177.1159 48 1 177.1262 64 2 180.1633 60 2 182.2231 46 1 185.0966 44 1 187.1106 84 3 188.0568 36 1 189.1641 112 4 190.215 64 2 191.105 74 3 195.9955 78 3 201.1265 92 3 201.1633 144 5 202.1713 36 1 203.1864 72 2 204.1472 44 1 205.0278 40 1 205.1215 92 3 207.08 36 1 207.2302 38 1 209.1197 44 1 209.1541 40 1 213.1631 46 1 215.1383 54 2 215.1804 130 5 216.0908 48 1 216.1847 86 3 219.1362 62 2 219.1974 42 1 220.2138 56 2 222.0791 70 2 223.145 62 2 225.055 52 2 226.0488 40 1 228.0702 64 2 233.1549 300 12 235.0524 64 2 235.132 50 2 237.1631 72 2 239.0576 48 1 240.1585 48 1 241.0779 52 2 241.1554 102 4 241.2165 80 3 242.0971 84 3 245.1261 50 2 245.1535 190 7 246.0436 40 1 246.1291 38 1 246.1856 40 1 248.1556 46 1 249.0447 64 2 249.1837 50 2 250.0727 40 1 251.05 44 1 251.1799 44 1 251.247 38 1 254.1984 70 2 255.1738 130 5 256.1765 48 1 257.1091 60 2 259.1116 50 2 259.1689 278 11 261.1708 40 1 261.2407 112 4 262.195 40 1 263.1993 44 1 264.0871 76 3 265.1906 54 2 266.1874 42 1 266.1983 60 2 267.2542 38 1 268.0893 50 2 269.1899 42 1 269.2266 158 6 270.2283 60 2 273.1829 100 4 274.1922 68 2 276.0309 44 1 278.1525 58 2 278.1662 86 3 281.0894 68 2 283.0996 50 2 283.206 194 7 283.2367 40 1 286.0376 52 2 287.1984 126 5 289.0598 38 1 289.1793 36 1 293.1547 66 2 293.2261 318 12 293.9993 38 1 294.2277 68 2 295.0998 58 2 298.1463 64 2 300.1585 48 1 301.203 56 2 303.0052 40 1 305.0331 36 1 309.2208 36 1 311.2363 1262 51 311.26 64 2 312.2376 170 6 313.246 124 5 321.2433 80 3 324.2114 72 2 326.1599 122 4 327.0751 72 2 327.1489 64 2 327.1798 76 3 327.2312 60 2 328.2138 44 1 329.247 24600 999 331.1054 42 1 332.0583 40 1 //