MassBank Record: IA000162

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11(12)-EET-[d11]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1-
Mass Spectrum
Chemical Structure
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ACCESSION: IA000162
RECORD_TITLE: 11(12)-EET-[d11]; 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_0001307.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11(12)-EET-[d11] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H32O3 CH$EXACT_MASS: 320.23514 CH$SMILES: CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- CH$LINK: CHEBI CHEBI:34130 CH$LINK: LIPIDMAPS LMFA03080004 CH$LINK: INCHIKEY DXOYQVHGIODESM-KROJNAHFSA-N CH$LINK: PUBCHEM CID:5283204
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$FOCUSED_ION: BASE_PEAK 330.2969 MS$FOCUSED_ION: PRECURSOR_M/Z 330.2969 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-066r-5910000000-98c359199d020e3d5244 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01347223917643 59.013 59.0133 2.9186501421088797 149.0971213446723 149.097 149.097 0.813863942940602 167.10770670572916 167.108 167.1076 0.6385450402965069 179.10772026909723 179.108 179.1076 0.6714907532198975 208.11051262749567 208.110 208.1103 1.0217057765259219 214.24956766764322 214.249 214.2494 0.7825816231955042 268.29639689127606 268.296 268.2963 0.36113534203736736 312.286127726237 312.286 312.2862 -0.23143437983758786 330.2966885036892 precursor 330.296912738909 -0.6788898445666836 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 59.01347223917643 1177656.65 894 149.0971213446723 522197.4211111111 396 167.10770670572916 1315106.45 999 179.10772026909723 181320.685 137 208.11051262749567 16040.676883333337 12 214.24956766764322 107298.24177777777 81 268.29639689127606 162905.2411111111 123 312.286127726237 55694.593 42 330.2966885036892 112249.39455555555 85 //