MassBank Record: RP003402



 alpha-Linolenoyl 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: RP003402
RECORD_TITLE: alpha-Linolenoyl 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 34

CH$NAME: alpha-Linolenoyl Ethanolamide CH$NAME: (9Z,12Z,15Z)-N-(2-hydroxyethyl)octadeca-9,12,15-trienamide CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C20H35NO2 CH$EXACT_MASS: 321.26678 CH$SMILES: OCCNC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC CH$IUPAC: InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)/b4-3-,7-6-,10-9- CH$LINK: CHEBI 89605 CH$LINK: LIPIDMAPS LMFA08040007 CH$LINK: PUBCHEM CID:5283449 CH$LINK: INCHIKEY HBJXRRXWHSHZPU-PDBXOOCHSA-N CH$LINK: CHEMSPIDER 4446569
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$CHROMATOGRAPHY: RETENTION_TIME 6.063 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0751 MS$FOCUSED_ION: PRECURSOR_M/Z 322.2741 MS$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$SPLASH: splash10-0n9v-9643000000-c139c524f41126c74350 PK$NUM_PEAK: 130 PK$PEAK: m/z int. rel.int. 45.0318 48 14 47.0364 64 18 53.1897 62 18 54.0212 40 11 55.1484 36 10 57.0332 36 10 57.0783 46 13 58.1224 54 15 59.0488 48 14 63.0558 172 50 67.0536 3386 999 71.0488 232 68 81.0693 2948 869 83.0483 146 43 83.0852 384 113 85.0639 252 74 85.102 70 20 88.0386 146 43 91.0539 148 43 93.0691 1152 339 94.005 42 12 94.0736 132 38 95.085 1800 531 96.0888 128 37 97.0654 224 66 98.0597 114 33 98.1661 50 14 99.0423 110 32 99.0796 36 10 103.2295 38 11 105.07 220 64 107.1068 42 12 109.1008 622 183 110.1644 44 12 121.1007 534 157 123.1159 212 62 131.0844 62 18 131.094 102 30 132.0214 46 13 133.1004 218 64 135.0809 64 18 140.1063 60 17 141.9933 40 11 143.189 44 12 145.1008 180 53 147.1165 184 54 148.1214 46 13 149.0944 106 31 149.1321 560 165 150.1373 80 23 152.1035 50 14 152.163 44 12 153.0924 36 10 155.1053 44 12 156.1009 36 10 156.2701 60 17 157.9971 64 18 158.1168 152 44 159.1163 488 143 161.0701 98 28 161.1332 464 136 162.1263 74 21 162.1357 96 28 163.0288 54 15 163.1483 590 174 164.0566 62 18 165.128 52 15 166.1202 76 22 166.2531 38 11 172.1338 168 49 173.1323 382 112 174.1376 60 17 175.1493 218 64 177.1248 42 12 177.164 378 111 179.1442 68 20 181.0859 42 12 181.1215 52 15 182.0105 36 10 183.1373 116 34 184.0507 44 12 184.1315 130 38 186.0047 50 14 186.1489 296 87 187.1475 196 57 188.1505 80 23 189.1634 88 25 191.1405 106 31 194.1544 36 10 195.1372 72 21 195.1725 60 17 197.1547 72 21 198.1476 106 31 200.1505 38 11 210.1508 56 16 210.1632 42 12 214.1796 238 70 215.1798 76 22 217.1936 90 26 218.2012 50 14 220.0166 36 10 220.1667 56 16 220.2187 36 10 224.1948 86 25 225.1844 70 20 226.1804 124 36 227.1746 86 25 233.2277 154 45 234.1814 58 17 236.2515 36 10 238.1802 54 15 238.2167 50 14 243.0648 44 12 243.2118 696 205 243.234 42 12 244.2132 178 52 245.2154 44 12 246.117 46 13 249.1831 98 28 261.2219 2250 663 262.2247 498 146 263.226 42 12 266.2097 82 24 287.2139 44 12 304.2636 2262 667 305.2475 1074 316 319.203 72 21 322.2741 1842 543 324.2799 42 12 326.2233 56 16 //