MassBank Record: RP002501



 Docosahexaenoyl Ethanolamide; 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: RP002501
RECORD_TITLE: Docosahexaenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 10; 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 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 6.335 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-0249000000-ee1aec96f9fd81d4d21e PK$NUM_PEAK: 73 PK$PEAK: m/z int. rel.int. 60.0438 40 7 62.0019 122 23 91.0534 40 7 156.0313 56 10 163.0421 40 7 163.1448 64 12 171.1131 38 7 173.1313 128 24 175.113 56 10 175.1478 142 27 176.1556 44 8 177.1278 38 7 183.1238 64 12 185.1312 126 24 187.147 146 28 188.1532 72 13 189.1257 154 29 196.1327 106 20 196.1825 52 10 197.1322 78 15 199.112 110 21 201.1643 84 16 202.1723 42 8 208.1316 66 12 209.04 42 8 210.1478 36 6 211.148 42 8 213.1238 56 10 213.1602 150 28 215.1805 150 28 220.1326 62 11 223.1476 70 13 224.1632 86 16 225.1628 66 12 226.1797 36 6 227.1444 36 6 227.1809 216 41 228.0443 40 7 229.1569 52 10 230.1632 42 8 231.1737 58 11 235.0138 52 10 238.1791 56 10 241.161 120 23 242.1621 118 22 247.2884 72 13 250.179 158 30 251.1811 124 23 254.2049 50 9 262.179 44 8 264.1981 76 14 265.192 60 11 267.2129 44 8 269.2263 302 58 270.2286 72 13 274.2734 38 7 281.1968 42 8 283.2481 40 7 290.2111 78 15 291.2183 38 7 293.2251 194 37 293.2865 50 9 310.0666 62 11 311.2379 158 30 312.2351 48 9 339.0084 48 9 354.2786 162 31 354.3034 42 8 360.0794 68 13 371.2431 62 11 372.2903 5176 999 374.2013 52 10 374.2954 138 26 //