ACCESSION: MSBNK-BGC_Munich-RP002402
RECORD_TITLE: Arachidoyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.769 min
AC$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$SPLASH: splash10-0a4i-0009000000-005390efce1bceafc2ee
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  57.2576 96 1
  67.0536 494 6
  69.0698 424 5
  71.0851 2532 34
  81.0693 868 11
  83.0852 830 11
  85.0641 94 1
  85.1006 1610 22
  86.0603 80 1
  89.0113 80 1
  95.0853 1196 16
  97.101 482 6
  99.1168 208 2
  101.0221 92 1
  109.1017 472 6
  111.1176 286 3
  113.1336 82 1
  123.1165 134 1
  143.3552 96 1
  145.2044 102 1
  146.0341 74 1
  146.0797 80 1
  149.1653 74 1
  150.0087 76 1
  151.1481 90 1
  168.2802 74 1
  177.1036 78 1
  183.2114 102 1
  184.3194 80 1
  187.325 116 1
  190.3214 92 1
  210.0207 76 1
  217.1337 78 1
  224.3422 78 1
  244.2049 84 1
  248.0069 76 1
  248.297 78 1
  277.2871 226 3
  278.2939 128 1
  280.273 92 1
  290.0539 94 1
  293.1273 100 1
  295.3006 598 8
  296.3064 176 2
  317.2332 88 1
  327.0899 94 1
  338.3417 4958 68
  339.3254 24752 340
  340.3294 5042 69
  341.332 420 5
  345.1346 80 1
  355.2811 792 10
  355.3099 98 1
  356.3522 72556 999
  358.3087 100 1
  358.357 1822 25
//