ACCESSION: MSBNK-BGC_Munich-RP004202
RECORD_TITLE: Palmitoyl 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 42

CH$NAME: Palmitoyl Ethanolamide
CH$NAME: Palmitoylethanolamide
CH$NAME: N-(2-hydroxyethyl)hexadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₇NO₂
CH$EXACT_MASS: 299.28243
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NCCO
CH$IUPAC: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
CH$LINK: CAS 544-31-0
CH$LINK: CHEBI 71464
CH$LINK: KEGG D08328
CH$LINK: LIPIDMAPS LMFA08040013
CH$LINK: PUBCHEM CID:4671
CH$LINK: INCHIKEY HXYVTAGFYLMHSO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4509
CH$LINK: COMPTOX DTXSID4042254

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$CHROMATOGRAPHY: RETENTION_TIME 6.721 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0752
MS$FOCUSED_ION: PRECURSOR_M/Z 300.2897
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$SPLASH: splash10-03e9-9150000000-f699f2ee45fd83d20176
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  62.0597 166 999
  65.0831 42 252
  71.086 42 252
  85.1007 84 505
  195.1038 44 264
  228.1271 60 361
  263.0553 44 264
  283.2641 118 710
//