MassBank Record: RP002502



 Docosahexaenoyl Ethanolamide; 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: RP002502
RECORD_TITLE: Docosahexaenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 25

CH$NAME: Docosahexaenoyl Ethanolamide CH$NAME: Synaptamide CH$NAME: (4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H37NO2 CH$EXACT_MASS: 371.28243 CH$SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCO CH$IUPAC: InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- CH$LINK: CHEBI 85252 CH$LINK: LIPIDMAPS LMFA08040009 CH$LINK: PUBCHEM CID:5283451 CH$LINK: INCHIKEY GEEHOLRSGZPBSM-KUBAVDMBSA-N CH$LINK: CHEMSPIDER 4446571
AC$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 6.335 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0753 MS$FOCUSED_ION: PRECURSOR_M/Z 372.2897 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: splash10-00di-4963000000-fb68f8aabd0fa254dc2f PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 66.0668 70 177 67.0539 258 654 77.998 40 101 88.0189 92 233 91.0542 152 385 92.0577 42 106 93.0705 150 380 95.0865 100 253 96.09 58 147 105.0426 66 167 121.1007 132 334 130.0875 84 212 131.1442 52 131 135.0789 40 101 145.1014 64 162 146.0114 50 126 146.1056 82 207 147.1154 114 289 149.0957 96 243 159.1171 48 121 160.1196 56 141 161.1328 76 192 171.1172 128 324 173.1329 144 365 175.1101 40 101 181.1019 70 177 185.0972 48 121 187.1125 54 136 187.1464 82 207 190.133 56 141 196.0951 46 116 199.1135 142 360 199.1487 144 365 201.1277 76 192 203.1413 66 167 203.1803 88 223 210.1373 60 152 210.1741 68 172 212.1537 44 111 215.0318 42 106 223.147 176 446 224.1033 58 147 227.1788 140 354 228.1837 36 91 230.1561 40 101 267.2119 78 197 269.2243 108 273 272.1974 64 162 283.2636 40 101 290.0467 42 106 293.2285 56 141 294.2304 46 116 298.2243 66 167 311.2462 88 223 312.2681 64 162 354.2725 52 131 369.2202 88 223 370.2287 48 121 370.2995 48 121 372.2931 394 999 //