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MassBank Record: MSBNK-BGC_Munich-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)

ACCESSION: MSBNK-BGC_Munich-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
//

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