MassBank Record: IA000100



 14(15)-EET-[d11]; 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: IA000100
RECORD_TITLE: 14(15)-EET-[d11]; 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_0001305.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 14(15)-EET-[d11] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- CH$LINK: CHEBI CHEBI:34157 CH$LINK: LIPIDMAPS LMFA03080005 CH$LINK: INCHIKEY JBSCUHKPLGKXKH-ILYOTBPNSA-N CH$LINK: PUBCHEM CID:5283205
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$FOCUSED_ION: BASE_PEAK 330.2969 MS$FOCUSED_ION: PRECURSOR_M/Z 330.2969 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-00lr-0149000000-8b1b336415717c59c3ae PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01347879263071 59.013 59.0133 3.029700604917144 124.16622337928185 124.166 124.1661 0.993663180617134 150.18185424804688 150.182 150.1817 1.0270761808435251 175.149173443134 175.149 175.149 0.9902604868626915 214.24958683894232 214.250 214.2495 0.4053168959361347 219.13895240196814 219.139 219.1388 0.6954586232363842 268.2963608961839 268.296 268.2963 0.2269736255044301 286.3069763183594 286.307 286.3068 0.6158371347284396 312.2860999474159 312.286 312.2862 -0.32038746554480774 330.2965745192308 precursor 330.296912738909 -1.0239867984609579 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01347879263071 156000.75230769228 24 124.16622337928185 272381.1046153846 42 150.18185424804688 66218.95592307692 10 175.149173443134 1040974.6323076925 164 214.24958683894232 293895.0623076923 46 219.13895240196814 1824457.4461538466 288 268.2963608961839 1705699.6 269 286.3069763183594 342540.40538461535 54 312.2860999474159 1891192.3307692306 298 330.2965745192308 6321889.346153846 999 //

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