ACCESSION: MSBNK-BGC_Munich-RP003102
RECORD_TITLE: Oleoyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.845 min
AC$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$SPLASH: splash10-03di-9003000000-c78dc8de661bfbe418d5
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  55.2994 48 1
  57.0702 142 4
  60.0443 64 1
  61.0031 36 1
  62.0595 34866 999
  69.0694 304 8
  71.0849 78 2
  83.0857 358 10
  95.0861 474 13
  97.0615 58 1
  97.1012 304 8
  109.0642 80 2
  109.1008 56 1
  121.0979 84 2
  135.1158 80 2
  141.1638 38 1
  142.1594 66 1
  144.0891 38 1
  149.1326 76 2
  153.1266 42 1
  154.0791 44 1
  161.0808 62 1
  163.0984 52 1
  163.1495 36 1
  164.1559 48 1
  164.1993 38 1
  165.1635 176 5
  177.2326 48 1
  191.1791 58 1
  196.1008 52 1
  207.031 50 1
  211.0046 40 1
  224.0516 46 1
  234.1157 70 2
  242.2455 76 2
  243.0745 78 2
  247.2184 56 1
  247.2421 348 9
  248.2472 92 2
  253.1569 56 1
  256.1116 50 1
  257.9937 58 1
  259.0011 76 2
  261.0192 40 1
  265.2514 382 10
  266.2091 44 1
  266.2569 172 4
  267.0308 46 1
  270.1159 76 2
  271.0944 66 1
  272.1447 42 1
  275.067 40 1
  307.0712 44 1
  307.1434 62 1
  308.2937 1138 32
  309.278 3218 92
  310.1285 44 1
  310.179 36 1
  310.2531 36 1
  310.2827 704 20
  311.2792 180 5
  326.305 7484 214
  328.3089 140 4
//