ACCESSION: MSBNK-BGC_Munich-RP003801
RECORD_TITLE: Tricosanoyl 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 38

CH$NAME: Tricosanoyl Ethanolamide
CH$NAME: Tricosanoyl-EA
CH$NAME: N-(2-hydroxyethyl)tricosanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₅H₅₁NO₂
CH$EXACT_MASS: 397.39198
CH$SMILES: O=C(CCCCCCCCCCCCCCCCCCCCCC)NCCO
CH$IUPAC: InChI=1S/C25H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)26-23-24-27/h27H,2-24H2,1H3,(H,26,28)
CH$LINK: CAS 171022-15-4
CH$LINK: LIPIDMAPS LMFA08040053
CH$LINK: PUBCHEM CID:14455160
CH$LINK: INCHIKEY WFRQXTUCHBFZII-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24842026
CH$LINK: COMPTOX DTXSID70560545

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$CHROMATOGRAPHY: RETENTION_TIME 8.751 min
AC$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 398.3993
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$SPLASH: splash10-0002-0009000000-73aeb3f01ee6a8f92815
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  62.0602 116 10
  149.105 42 3
  167.0618 72 6
  173.0481 60 5
  201.2575 46 4
  213.0348 38 3
  236.2935 40 3
  251.1085 40 3
  253.0492 38 3
  260.187 66 5
  272.2261 38 3
  279.164 36 3
  284.363 50 4
  285.1845 40 3
  290.1275 36 3
  297.1163 36 3
  306.4068 36 3
  316.0846 52 4
  327.9875 38 3
  353.1792 54 4
  358.0492 36 3
  376.1983 36 3
  379.3344 42 3
  381.3713 50 4
  396.3249 70 6
  397.2388 38 3
  397.2604 50 4
  398.3992 11016 999
  400.3109 168 15
  400.3789 38 3
  401.2768 86 7
  401.3074 52 4
//