ACCESSION: MSBNK-BGC_Munich-RP002902
RECORD_TITLE: Pentadecanoyl 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 29

CH$NAME: Pentadecanoyl Ethanolamide
CH$NAME: Pentadecanoyl-EA
CH$NAME: N-(2-hydroxyethyl)pentadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₇H₃₅NO₂
CH$EXACT_MASS: 285.26678
CH$SMILES: O=C(CCCCCCCCCCCCCC)NCCO
CH$IUPAC: InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18-15-16-19/h19H,2-16H2,1H3,(H,18,20)
CH$LINK: CAS 72623-73-5
CH$LINK: LIPIDMAPS LMFA08040045
CH$LINK: PUBCHEM CID:14455157
CH$LINK: INCHIKEY UHPXXKLAACDXGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13538073
CH$LINK: COMPTOX DTXSID60880380

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$CHROMATOGRAPHY: RETENTION_TIME 6.414 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.2736
MS$FOCUSED_ION: PRECURSOR_M/Z 286.2741
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$SPLASH: splash10-03di-9010000000-58ce63d47787fd8fbd13
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0695 9246 19
  62.0595 480884 999
  67.0537 3220 6
  69.0696 6098 12
  71.0854 26058 54
  81.0696 6632 13
  83.0853 3642 7
  85.101 10400 21
  95.0854 7466 15
  96.0887 622 1
  97.1006 1306 2
  99.1161 872 1
  109.1013 2854 5
  123.1159 710 1
  207.2106 492 1
  225.2211 3082 6
  268.2632 16030 33
  269.2473 52230 108
  286.2738 22586 46
//