MassBank Record: IA000004



 8-HETE; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000004
RECORD_TITLE: 8-HETE; LC-ESI-QFT; MS2; CE: 20.0; 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_0001287.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 8-HETE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ CH$LINK: CHEBI CHEBI:72643 CH$LINK: LIPIDMAPS LMFA03060086 CH$LINK: INCHIKEY NLUNAYAEIJYXRB-HEJOTXCHSA-N CH$LINK: PUBCHEM CID:11976122
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 319.2279 MS$FOCUSED_ION: PRECURSOR_M/Z 319.2279 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0pvi-0529000000-075868054c546dacf017 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.013482411702476 59.013 59.0133 3.0910269799008123 111.08154424031575 111.082 111.0815 0.3982689804310471 127.07644271850586 127.076 127.0764 0.3361639600483663 155.07135264078775 155.071 155.0712 0.9843271204183864 163.1492042541504 163.149 163.1492 0.026075214485122785 203.1804224650065 203.180 203.1802 1.094914792371285 257.22733306884766 257.227 257.2273 0.1285588568648261 275.23785909016925 275.238 275.2377 0.5780100954659385 301.21702575683594 301.217 301.2172 -0.5784635274933765 319.2275110880534 precursor 319.227868554909 -1.1197858671075138 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.013482411702476 25221.783249999997 5 111.08154424031575 88939.54791666666 21 127.07644271850586 298433.955 70 155.07135264078775 2990173.475 706 163.1492042541504 1114498.593333333 263 203.1804224650065 270007.11416666664 63 257.22733306884766 1880777.8083333333 444 275.23785909016925 191360.75833333333 45 301.21702575683594 3263892.533333333 771 319.2275110880534 4223767.875 999 //

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