MassBank Record: IA000005



 8-HETE; 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: IA000005
RECORD_TITLE: 8-HETE; 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_0001287.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE AC$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: splash10-0bt9-0922000000-638a925daedecfa1d302 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01346969604492 59.013 59.0133 2.875555932660897 111.0815372467041 111.082 111.0815 0.3353096968991734 127.0764389038086 127.076 127.0764 0.306145032335392 155.07135899861655 155.071 155.0712 1.0253265373058658 163.14921188354492 163.149 163.1492 0.07283851170784898 203.18043009440103 203.180 203.1802 1.1324646841976047 257.2273534138997 257.227 257.2273 0.20765253037200562 275.2378514607747 275.238 275.2377 0.5502908021741764 301.21705627441406 301.217 301.2172 -0.477149332537046 319.2275797526042 precursor 319.227868554909 -0.9046901391183414 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01346969604492 124213.53850000001 57 111.0815372467041 322567.32749999996 149 127.0764389038086 641680.6741666667 297 155.07135899861655 2153194.9166666665 999 163.14921188354492 1730438.7666666666 802 203.18043009440103 303285.42583333334 140 257.2273534138997 1056459.3008333335 490 275.2378514607747 145622.5479166667 67 301.21705627441406 920339.5875000003 426 319.2275797526042 583523.4758333332 270 //

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