MassBank Record: RP004101



 Arachidonoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP004101
RECORD_TITLE: Arachidonoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 10; 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 10 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: splash10-0002-1029000000-7d81644e733490c2cf24 PK$NUM_PEAK: 141 PK$PEAK: m/z int. rel.int. 61.0155 58 1 62.0598 5562 175 95.0847 78 2 97.1008 46 1 100.1124 88 2 105.0704 44 1 109.1012 48 1 113.0482 36 1 141.0887 68 2 142.0606 44 1 142.1537 38 1 144.1006 152 4 149.095 44 1 158.104 52 1 163.0498 38 1 163.11 146 4 163.1481 154 4 165.1158 56 1 168.233 54 1 170.1185 98 3 170.1493 54 1 171.116 92 2 171.2573 50 1 171.2916 36 1 172.1329 58 1 173.0574 38 1 173.1325 102 3 177.126 86 2 177.161 168 5 177.2588 38 1 178.1535 50 1 179.0927 44 1 180.1486 40 1 182.1608 44 1 184.0321 68 2 184.0502 70 2 184.1344 82 2 185.1315 44 1 187.0055 44 1 187.0981 56 1 187.1448 44 1 189.1271 48 1 189.1646 228 7 190.1677 68 2 191.1811 112 3 194.0092 40 1 194.0822 62 1 196.1097 54 1 196.1328 164 5 197.1332 50 1 197.1654 46 1 198.1494 102 3 199.1479 82 2 201.1636 82 2 202.0732 46 1 203.1432 94 2 203.1789 942 29 204.1507 62 1 204.1634 36 1 205.1968 110 3 206.0115 56 1 208.1826 46 1 209.1643 80 2 210.1405 50 1 210.1725 40 1 212.1641 358 11 213.0184 54 1 213.1836 38 1 217.1606 48 1 222.1478 46 1 224.1633 134 4 224.2729 46 1 225.1637 46 1 228.1939 46 1 234.1973 60 1 234.2232 56 1 236.1642 150 4 237.1711 50 1 238.2057 88 2 238.2672 62 1 240.0824 52 1 240.1955 62 1 241.0617 46 1 243.2088 58 1 245.2255 678 21 246.2299 42 1 247.0182 48 1 247.0514 50 1 248.1528 38 1 249.2773 58 1 250.1822 132 4 251.0857 42 1 251.1673 38 1 251.2181 60 1 252.1392 66 2 252.205 38 1 253.0725 94 2 254.2112 106 3 255.2509 50 1 259.0616 42 1 259.2406 324 10 262.1686 40 1 265.2523 76 2 269.2254 1116 35 272.2804 46 1 273.1284 62 1 274.1084 40 1 275.142 50 1 277.1424 40 1 278.0722 42 1 279.2078 74 2 279.2184 60 1 282.243 46 1 283.1292 38 1 287.2374 3392 107 288.2415 440 13 288.2821 96 3 289.0603 106 3 289.2404 94 2 294.0332 44 1 295.205 58 1 304.1356 70 2 304.2969 54 1 305.2565 52 1 306.2518 60 1 308.1094 66 2 314.2678 50 1 319.1657 52 1 320.2976 46 1 324.2518 52 1 330.2779 280 8 330.3017 66 2 331.2719 144 4 334.154 78 2 335.0582 44 1 346.1296 36 1 347.1778 58 1 348.2901 31630 999 350.2546 52 1 350.2954 334 10 351.1721 66 2 //