MassBank Record: RP003401



 alpha-Linolenoyl 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: RP003401
RECORD_TITLE: alpha-Linolenoyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.063 min AC$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$SPLASH: splash10-00di-0019000000-8925c64dfec9cdddc4ad PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 69.0698 104 1 81.0693 290 3 99.0808 184 1 109.1011 338 3 123.1174 120 1 145.1011 100 1 147.2186 118 1 149.132 140 1 158.1163 144 1 163.1472 122 1 164.1526 104 1 172.1323 538 5 175.1435 154 1 177.1636 530 5 184.1336 324 3 186.1488 1042 10 190.2512 106 1 198.1481 242 2 200.1652 1128 11 201.1654 250 2 210.1479 116 1 212.1653 344 3 214.1802 1336 13 215.1893 170 1 219.9917 98 1 226.1797 470 4 227.1808 132 1 228.1952 596 6 229.2015 148 1 230.2029 158 1 233.2241 178 1 238.1785 460 4 240.1948 698 7 242.2117 320 3 243.211 1738 17 244.2132 256 2 252.1955 482 4 252.21 148 1 254.21 184 1 256.2262 180 1 261.2214 3058 31 262.224 626 6 263.0513 100 1 263.238 116 1 266.2113 448 4 267.2116 264 2 279.2335 228 2 280.2285 382 3 287.072 162 1 304.2636 1798 18 305.2472 2574 26 306.2512 452 4 312.1734 104 1 322.2742 96540 999 324.2292 100 1 //