ACCESSION: MSBNK-BGC_Munich-RP003803
RECORD_TITLE: Tricosanoyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.751 min
AC$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$SPLASH: splash10-03di-9001000000-eb74261c1897dc17c256
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  62.0595 1282 999
  67.0263 50 38
  67.0545 48 37
  81.0705 184 143
  89.0575 98 76
  95.0474 64 49
  133.0843 58 45
  269.1923 40 31
  270.1966 44 34
  302.1761 70 54
  302.2142 40 31
  308.3893 44 34
  309.2193 72 56
  363.2782 36 28
  380.3911 66 51
  381.3912 40 31
//