ACCESSION: MSBNK-BGC_Munich-RP004103
RECORD_TITLE: Arachidonoyl 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 41

CH$NAME: Arachidonoyl Ethanolamide
CH$NAME: Anandamide
CH$NAME: (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₂H₃₇NO₂
CH$EXACT_MASS: 347.28243
CH$SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
CH$IUPAC: InChI=1S/C22H37NO2/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/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
CH$LINK: CAS 94421-68-8
CH$LINK: CHEBI 2700
CH$LINK: KEGG C11695
CH$LINK: LIPIDMAPS LMFA08040001
CH$LINK: PUBCHEM CID:5281969
CH$LINK: INCHIKEY LGEQQWMQCRIYKG-DOFZRALJSA-N
CH$LINK: CHEMSPIDER 4445241

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$CHROMATOGRAPHY: RETENTION_TIME 6.390 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0755
MS$FOCUSED_ION: PRECURSOR_M/Z 348.2897
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$SPLASH: splash10-03xr-9100000000-4b7c17f5a8fe273137f3
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  55.054 260 63
  60.0441 108 26
  62.0598 4118 999
  65.0382 148 35
  66.2919 40 9
  67.0539 2488 603
  69.0336 40 9
  69.07 654 158
  70.0281 412 99
  77.0381 118 28
  79.0536 1740 422
  80.0577 212 51
  81.0698 1362 330
  82.0647 46 11
  82.0733 154 37
  83.0489 176 42
  83.0857 138 33
  88.0387 80 19
  91.0139 66 16
  91.0538 1188 288
  93.0701 438 106
  95.0484 54 13
  95.0853 500 121
  103.0544 74 17
  105.0696 240 58
  119.0847 58 14
  120.0926 62 15
  131.0852 104 25
  133.0999 96 23
  143.0848 100 24
  145.0857 66 16
  145.1005 44 10
  146.1037 86 20
  147.0813 70 16
  147.1182 86 20
  149.0953 60 14
  157.101 120 29
  159.1155 62 15
  160.1262 54 13
  161.1321 122 29
  166.0048 42 10
  166.1228 36 8
  172.1236 46 11
  192.1361 44 10
//