MassBank Record: IA000131



 15-HEPE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000131
RECORD_TITLE: 15-HEPE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
DATE: 2018.11.21
AUTHORS: , Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0000139.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 15-HEPE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O3 CH$EXACT_MASS: 318.21949 CH$SMILES: C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ CH$LINK: CHEBI CHEBI:72627 CH$LINK: LIPIDMAPS LMFA03070032 CH$LINK: INCHIKEY WLKCSMCLEKGITB-XWJJKCKWSA-N CH$LINK: PUBCHEM CID:16061131
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523] AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 317.2122 MS$FOCUSED_ION: PRECURSOR_M/Z 317.2122 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0ar1-2791000000-59b22607ef5c3b67b3d3 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01351909637451 59.014 59.0135 0.32359332205693886 111.08169364929199 111.082 111.0817 -0.05717150534874713 121.1024055480957 121.102 121.1024 0.045813259689253705 147.1180862426758 147.118 147.118 0.5862143027111041 175.14934844970702 175.149 175.1493 0.27661947276056215 219.13920822143555 219.139 219.1392 0.037516955244214424 248.1418785095215 248.142 248.1419 -0.0866056015054798 255.2120132446289 255.212 255.2119 0.44372785474369286 299.20177001953124 299.202 299.2017 0.23402116777196197 317.2122207641602 precursor 317.212218484909 0.007185256543674063 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01351909637451 4595127.34 613 111.08169364929199 2423950.585 323 121.1024055480957 4045981.4300000006 539 147.1180862426758 2238287.135 298 175.14934844970702 6165449.45 822 219.13920822143555 6689796.975 893 248.1418785095215 1331770.7600000002 177 255.2120132446289 7475102.625 999 299.20177001953124 2718554.1599999997 363 317.2122207641602 2927177.7050000005 390 //

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