MassBank Record: RP003403



 alpha-Linolenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP003403
RECORD_TITLE: alpha-Linolenoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$SPLASH: splash10-005c-9100000000-39c6974a44df4079e1ba PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 53.0391 172 36 55.017 46 9 56.0497 48 10 63.0556 128 26 64.0637 96 20 66.0419 44 9 70.0282 308 64 71.0486 226 47 71.0851 52 10 77.0389 260 54 79.0537 4756 999 80.0573 392 82 81.0692 4644 975 83.0483 96 20 83.0859 344 72 85.0641 72 15 91.0539 1056 221 92.0575 156 32 93.0693 2530 531 94.0728 310 65 95.0499 308 64 95.0854 1884 395 96.0805 64 13 98.0598 84 17 105.0452 60 12 105.0703 418 87 107.0859 664 139 109.1009 226 47 117.0707 98 20 121.1007 230 48 122.1055 40 8 131.0853 94 19 145.1012 50 10 147.1181 46 9 149.1321 52 10 159.1142 40 8 161.1314 46 9 161.2707 36 7 202.1692 134 28 304.2707 60 12 //