MassBank Record: IA000068



 9-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: IA000068
RECORD_TITLE: 9-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_0001291.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HETE CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ CH$LINK: CHEBI CHEBI:72786 CH$LINK: LIPIDMAPS LMFA03060089 CH$LINK: INCHIKEY KATOYYZUTNAWSA-OIZRIKEUSA-N CH$LINK: PUBCHEM CID:14123398
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: splash10-014i-6924000000-9c62236e24536a50d1dd PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.013479995727536 59.013 59.0133 3.050087480925229 69.03432846069336 69.034 69.0342 1.8608268562672001 123.08155555725098 123.082 123.0815 0.4513858782278858 139.07645721435546 139.076 139.0764 0.4113879526797157 167.07133712768555 167.071 167.0712 0.8207739307689298 179.14410247802735 179.144 179.144 0.5720427552041544 203.1804557800293 203.180 203.1804 0.27453449892409343 257.2274200439453 257.228 257.2275 -0.3108378952793291 301.2171463012695 301.217 301.217 0.4857005731639033 319.2276138305664 precursor 319.227868554909 -0.7979389259681595 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.013479995727536 1162142.985 192 69.03432846069336 6017558.775 998 123.08155555725098 3361364.4250000007 558 139.07645721435546 1421321.0699999998 235 167.07133712768555 2979555.09 494 179.14410247802735 2310063.245 383 203.1804557800293 810922.0625 134 257.2274200439453 2184867.23 362 301.2171463012695 1247118.8900000004 207 319.2276138305664 4169233.315 692 //

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