ACCESSION: MSBNK-BGC_Munich-RP004201
RECORD_TITLE: Palmitoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-0udi-0198000000-6edf46e8f204fb73c27b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  80.2708 36 85
  152.1079 40 94
  171.0796 40 94
  216.0094 50 118
  257.2461 132 312
  267.1963 52 123
  292.1803 36 85
  297.1377 72 170
  297.2798 42 99
  298.2713 54 127
  299.2429 36 85
  300.2892 422 999
//