ACCESSION: MSBNK-BGC_Munich-RP003103
RECORD_TITLE: Oleoyl 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 31

CH$NAME: Oleoyl Ethanolamide
CH$NAME: n-oleoylethanolamine
CH$NAME: (Z)-N-(2-hydroxyethyl)octadec-9-enamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₃₉NO₂
CH$EXACT_MASS: 325.29808
CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
CH$IUPAC: InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
CH$LINK: CAS 111-58-0
CH$LINK: CHEBI 71466
CH$LINK: LIPIDMAPS LMFA08040015
CH$LINK: PUBCHEM CID:5283454
CH$LINK: INCHIKEY BOWVQLFMWHZBEF-KTKRTIGZSA-N
CH$LINK: CHEMSPIDER 4446574
CH$LINK: COMPTOX DTXSID1044516

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$CHROMATOGRAPHY: RETENTION_TIME 6.845 min
AC$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 326.3054
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$SPLASH: splash10-03xr-9000000000-17e31bf8b7f8007ed8e8
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0225 52 6
  62.0596 7852 999
  64.0154 36 4
  67.0536 1892 240
  69.0695 2836 360
  70.0286 80 10
  71.0481 94 11
  79.0538 272 34
  81.0691 758 96
  82.2536 44 5
  83.0492 46 5
  83.0853 736 93
  85.0642 54 6
  85.1009 50 6
  86.0965 60 7
  87.0433 40 5
  93.0698 248 31
  95.0491 48 6
  97.1012 220 27
  107.086 158 20
  108.0886 54 6
  111.0793 106 13
  117.0693 62 7
  121.1019 134 17
  121.1105 44 5
  135.1169 82 10
  191.18 42 5
  203.1086 40 5
  308.2928 162 20
  309.2811 48 6
  309.2978 98 12
//