ACCESSION: MSBNK-BGC_Munich-RP002403
RECORD_TITLE: Arachidoyl 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 24

CH$NAME: Arachidoyl Ethanolamide
CH$NAME: N-(2-hydroxyethyl)icosanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₂H₄₅NO₂
CH$EXACT_MASS: 355.34503
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCO
CH$IUPAC: InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25)
CH$LINK: CAS 94421-69-9
CH$LINK: CHEBI 85253
CH$LINK: LIPIDMAPS LMFA08040038
CH$LINK: PUBCHEM CID:3787294
CH$LINK: INCHIKEY AUJVQJHODMISJP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3015157
CH$LINK: COMPTOX DTXSID10396406

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$CHROMATOGRAPHY: RETENTION_TIME 7.769 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 356.3519
MS$FOCUSED_ION: PRECURSOR_M/Z 356.3523
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$SPLASH: splash10-00y0-9001000000-ecc05baf140c176f22f4
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  52.0393 50 4
  54.1282 50 4
  58.0861 72 5
  59.3313 60 4
  61.0402 48 3
  64.0637 68 5
  66.2556 36 2
  67.0536 4420 363
  68.0578 170 13
  69.0693 2450 201
  71.0849 12158 999
  73.0276 110 9
  79.0537 114 9
  81.0692 2696 221
  83.085 1216 99
  85.1006 3534 290
  91.9999 52 4
  93.0701 40 3
  95.0852 2392 196
  97.0626 58 4
  97.1013 478 39
  101.0601 46 3
  109.1013 320 26
  111.1171 94 7
  123.1137 60 4
  124.1196 62 5
  132.3264 58 4
  150.0174 48 3
  168.1359 38 3
  168.2887 68 5
  184.1445 72 5
  191.0464 76 6
  235.0738 36 2
  258.2086 36 2
  270.1106 76 6
  283.3014 44 3
  287.1382 54 4
  333.2802 50 4
  338.3414 3976 326
  339.3259 1046 85
  339.3448 840 69
  340.0113 42 3
  340.3508 64 5
//