ACCESSION: MSBNK-BGC_Munich-RP003403
RECORD_TITLE: alpha-Linolenoyl 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 34

CH$NAME: alpha-Linolenoyl Ethanolamide
CH$NAME: (9Z,12Z,15Z)-N-(2-hydroxyethyl)octadeca-9,12,15-trienamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₀H₃₅NO₂
CH$EXACT_MASS: 321.26678
CH$SMILES: OCCNC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
CH$IUPAC: InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)/b4-3-,7-6-,10-9-
CH$LINK: CHEBI 89605
CH$LINK: LIPIDMAPS LMFA08040007
CH$LINK: PUBCHEM CID:5283449
CH$LINK: INCHIKEY HBJXRRXWHSHZPU-PDBXOOCHSA-N
CH$LINK: CHEMSPIDER 4446569

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$CHROMATOGRAPHY: RETENTION_TIME 6.063 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 322.2741
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$SPLASH: splash10-005c-9100000000-39c6974a44df4079e1ba
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0391 172 36
  55.017 46 9
  56.0497 48 10
  63.0556 128 26
  64.0637 96 20
  66.0419 44 9
  70.0282 308 64
  71.0486 226 47
  71.0851 52 10
  77.0389 260 54
  79.0537 4756 999
  80.0573 392 82
  81.0692 4644 975
  83.0483 96 20
  83.0859 344 72
  85.0641 72 15
  91.0539 1056 221
  92.0575 156 32
  93.0693 2530 531
  94.0728 310 65
  95.0499 308 64
  95.0854 1884 395
  96.0805 64 13
  98.0598 84 17
  105.0452 60 12
  105.0703 418 87
  107.0859 664 139
  109.1009 226 47
  117.0707 98 20
  121.1007 230 48
  122.1055 40 8
  131.0853 94 19
  145.1012 50 10
  147.1181 46 9
  149.1321 52 10
  159.1142 40 8
  161.1314 46 9
  161.2707 36 7
  202.1692 134 28
  304.2707 60 12
//