MassBank Record: IA000067



 9-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: IA000067
RECORD_TITLE: 9-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_0001291.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE AC$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: splash10-014i-0309000000-2575952152ae49e9e9bb PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01348743438721 59.013 59.0133 3.17613804356058 69.03433265686036 69.034 69.0342 1.9216107429811404 123.08155670166016 123.082 123.0815 0.4606838570442595 139.07645416259766 139.076 139.0764 0.38944492127755104 167.071337890625 167.071 167.0712 0.8253404835507678 179.14410629272462 179.144 179.144 0.5933367827218217 203.18043670654296 203.180 203.1804 0.1806598617635947 257.22743530273436 257.228 257.2275 -0.2515176862717386 301.2171661376953 301.217 301.217 0.5515548436109563 319.22754058837893 precursor 319.227868554909 -1.02737436915661 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01348743438721 193033.96149999998 5 69.03433265686036 2858408.9850000003 74 123.08155670166016 3029722.4 78 139.07645416259766 1663053.1849999998 43 167.071337890625 6241682.55 162 179.14410629272462 3019558.255 78 203.18043670654296 349607.2115 9 257.22743530273436 1907740.395 49 301.2171661376953 1743725.7100000002 45 319.22754058837893 3.84702666E7 999 //

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