ACCESSION: MSBNK-BGC_Munich-RP004102
RECORD_TITLE: Arachidonoyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.390 min
AC$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$SPLASH: splash10-03di-9340000000-d04c4d55271fdc7a9599
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  57.0701 106 9
  62.0597 10722 999
  63.0071 60 5
  63.0673 102 9
  67.0539 728 67
  68.0579 82 7
  69.0319 70 6
  69.0701 592 55
  70.0289 86 8
  71.0479 56 5
  71.0856 136 12
  77.0228 36 3
  79.0536 324 30
  81.0698 734 68
  82.0738 102 9
  83.0862 194 18
  84.0522 60 5
  85.0649 46 4
  85.102 170 15
  85.1462 52 4
  91.0543 268 24
  92.0953 100 9
  93.0695 370 34
  95.086 370 34
  97.0648 52 4
  97.1018 68 6
  105.0694 154 14
  107.086 52 4
  109.1011 200 18
  109.1217 56 5
  119.0857 78 7
  120.0928 36 3
  121.1008 202 18
  127.016 44 4
  130.0035 38 3
  131.0842 72 6
  136.226 66 6
  143.0848 68 6
  144.1008 42 3
  145.1001 94 8
  148.1208 48 4
  149.0936 178 16
  151.1112 50 4
  157.1009 166 15
  158.1058 52 4
  159.1154 72 6
  161.0958 148 13
  163.1103 134 12
  163.1481 162 15
  164.1188 44 4
  166.0276 108 10
  170.2493 68 6
  171.1168 400 37
  172.1218 148 13
  173.1339 54 5
  174.1378 44 4
  175.1103 200 18
  175.1466 384 35
  176.118 80 7
  177.1287 98 9
  177.1634 160 14
  184.134 66 6
  185.1324 334 31
  186.1374 94 8
  187.1484 74 6
  189.1279 124 11
  189.1641 266 24
  189.2797 46 4
  190.1299 58 5
  191.1801 252 23
  199.1097 36 3
  199.1489 156 14
  200.1518 178 16
  203.1426 112 10
  203.1786 1564 145
  204.1823 220 20
  205.1573 92 8
  210.1493 52 4
  212.1631 88 8
  213.1611 84 7
  215.0008 42 3
  217.1556 42 3
  217.1938 58 5
  222.1494 40 3
  224.1642 48 4
  225.1369 46 4
  226.1803 68 6
  227.0931 48 4
  227.1784 82 7
  232.0826 38 3
  243.0044 62 5
  243.1935 60 5
  243.2116 212 19
  244.2131 138 12
  245.2261 910 84
  246.2319 136 12
  247.2184 40 3
  259.2016 82 7
  259.2438 206 19
  269.187 58 5
  269.2252 892 83
  270.228 168 15
  278.2089 54 5
  284.1783 46 4
  287.2359 918 85
  288.0448 40 3
  288.24 334 31
  289.2465 102 9
  308.102 40 3
  330.2782 382 35
  331.28 80 7
  348.29 754 70
//