ACCESSION: MSBNK-BGC_Munich-RP003002
RECORD_TITLE: Myristoyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.104 min
AC$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$SPLASH: splash10-0ab9-6090000000-18459fe7bd22832fa1a8
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  56.1436 42 1
  58.0868 38 1
  60.1142 60 2
  60.1869 54 2
  61.0079 46 2
  64.0637 368 16
  66.0465 60 2
  67.0537 1862 85
  69.0694 3394 155
  71.0851 11452 525
  74.1171 42 1
  79.0536 42 1
  79.0984 38 1
  79.1106 38 1
  81.0695 2524 115
  83.0852 1096 50
  85.1007 4542 208
  94.0737 48 2
  95.085 3444 157
  96.0893 194 8
  97.1006 564 25
  97.1223 58 2
  101.2467 68 3
  103.0005 74 3
  109.1012 1376 63
  111.1168 470 21
  116.2496 86 3
  117.245 42 1
  118.1099 82 3
  122.047 60 2
  123.1165 288 13
  125.1328 54 2
  130.075 36 1
  131.1169 40 1
  134.1285 38 1
  149.1531 46 2
  151.1473 116 5
  155.0116 48 2
  159.1867 46 2
  160.0283 44 2
  166.0638 66 3
  171.1591 70 3
  174.0788 56 2
  175.1453 70 3
  178.077 38 1
  184.1062 44 2
  184.2199 74 3
  185.1554 48 2
  186.2421 60 2
  193.1527 58 2
  193.1937 48 2
  197.1425 66 3
  199.075 68 3
  201.1582 66 3
  203.1561 38 1
  204.2675 64 2
  205.146 80 3
  206.106 40 1
  211.2058 1814 83
  217.0267 74 3
  219.1378 40 1
  221.0796 38 1
  223.9885 38 1
  233.0121 42 1
  235.2302 64 2
  236.1763 58 2
  240.1277 80 3
  243.2677 50 2
  251.0341 38 1
  254.2473 8190 375
  255.2313 21782 999
  258.2653 46 2
  272.2585 6134 281
  277.1409 38 1
//