ACCESSION: MSBNK-BGC_Munich-RP003003
RECORD_TITLE: Myristoyl 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 30

CH$NAME: Myristoyl Ethanolamide
CH$NAME: N-(2-hydroxyethyl)tetradecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₆H₃₃NO₂
CH$EXACT_MASS: 271.25113
CH$SMILES: O=C(CCCCCCCCCCCCC)NCCO
CH$IUPAC: InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18/h18H,2-15H2,1H3,(H,17,19)
CH$LINK: CAS 142-58-5
CH$LINK: CHEBI 85262
CH$LINK: LIPIDMAPS LMFA08040042
CH$LINK: PUBCHEM CID:8890
CH$LINK: INCHIKEY JHIXEZNTXMFXEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8551
CH$LINK: COMPTOX DTXSID0042452

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$CHROMATOGRAPHY: RETENTION_TIME 6.104 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 272.2577
MS$FOCUSED_ION: PRECURSOR_M/Z 272.2584
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$SPLASH: splash10-03di-9000000000-565a01c98406544470ae
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  52.2187 36 1
  53.0389 44 1
  55.1695 44 1
  57.0693 10414 295
  62.0595 35176 999
  63.1743 42 1
  65.0382 334 9
  66.1855 68 1
  67.0537 5522 156
  69.0693 2354 66
  71.085 7170 203
  73.0276 144 4
  79.054 352 9
  81.0694 2588 73
  83.0849 334 9
  85.063 66 1
  85.101 996 28
  87.0436 58 1
  95.085 2104 59
  96.0891 62 1
  98.0599 76 2
  109.0162 42 1
  109.1019 154 4
  113.1083 38 1
  123.1172 46 1
  123.1621 50 1
  138.1363 38 1
  221.0589 40 1
  254.2458 344 9
  255.2303 136 3
  255.2529 196 5
  256.1332 38 1
//