ACCESSION: MSBNK-BGC_Munich-RP003203
RECORD_TITLE: Heptadecanoyl 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 32

CH$NAME: Heptadecanoyl Ethanolamide
CH$NAME: Margaroyl-ethanolamine
CH$NAME: N-(2-hydroxyethyl)heptadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₉H₃₉NO₂
CH$EXACT_MASS: 313.29808
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)NCCO
CH$IUPAC: InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18-21/h21H,2-18H2,1H3,(H,20,22)
CH$LINK: CAS 53832-59-0
CH$LINK: LIPIDMAPS LMFA08040049
CH$LINK: PUBCHEM CID:14455158
CH$LINK: INCHIKEY GCCFMSAXQJECNH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21467441
CH$LINK: COMPTOX DTXSID10560544

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$CHROMATOGRAPHY: RETENTION_TIME 6.999 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0749
MS$FOCUSED_ION: PRECURSOR_M/Z 314.3054
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$SPLASH: splash10-03di-9000000000-1fe6dcb7ec0818a5a81f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0694 14852 191
  62.0595 77640 999
  64.0629 156 2
  65.0579 82 1
  67.0537 8562 110
  69.0693 2996 38
  71.0851 15620 200
  73.0273 414 5
  79.0542 524 6
  81.0696 4048 52
  83.0855 1454 18
  85.101 3716 47
  93.0694 104 1
  95.0854 2706 34
  97.101 302 3
  109.1019 478 6
  110.1081 88 1
  296.295 1728 22
  297.2793 412 5
  297.2959 552 7
//