MassBank Record: RP004102



 Arachidonoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //