ACCESSION: MSBNK-BGC_Munich-RP002503
RECORD_TITLE: Docosahexaenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-004l-9300000000-755a232bf686c9d61dfb
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0542 78 102
  60.0448 76 99
  65.0388 62 81
  68.0497 42 55
  69.0704 86 113
  79.0538 760 999
  81.0694 202 265
  91.0538 286 375
  93.0704 226 297
  105.0701 260 341
  141.069 46 60
  143.0843 78 102
  144.0932 78 102
  145.1 80 105
  157.1001 62 81
  158.1176 60 78
  159.0178 36 47
  172.1247 58 76
  261.2164 66 86
//