MassBank Record: IA000069



 9-HETE; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000069
RECORD_TITLE: 9-HETE; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE AC$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: splash10-066r-9310000000-9ecd525f3faf30521180 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.0134780883789 59.013 59.0133 3.017766823839241 69.03432846069336 69.034 69.0342 1.8608268562672001 123.08156089782715 123.082 123.0815 0.4947764460376297 139.07646713256835 139.076 139.0764 0.4827028047367505 167.07135925292968 167.071 167.0712 0.9532039614422299 179.14410934448242 179.144 179.144 0.6103720047359557 203.18047561645508 203.180 203.1804 0.3721641215710122 257.2274505615234 257.228 257.2275 -0.192197477264148 301.21716766357423 301.217 301.217 0.5566205567222682 319.2280899047852 precursor 319.227868554909 0.6933914547567697 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.0134780883789 2514673.91 439 69.03432846069336 5714725.775 998 123.08156089782715 1388071.3450000002 242 139.07646713256835 373721.3605 65 167.07135925292968 377672.2075000001 66 179.14410934448242 765797.0675000001 133 203.18047561645508 509968.3210000001 89 257.2274505615234 640526.3335000001 111 301.21716766357423 185565.72950000002 32 319.2280899047852 175497.6715 30 //

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