MassBank Record: IA000160

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11(12)-EET-[d11]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1-
Mass Spectrum
Chemical Structure
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ACCESSION: IA000160
RECORD_TITLE: 11(12)-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_0001307.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE AC$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-0829000000-9853ebf5fff0a6ddc8ed PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01347774929471 59.013 59.0133 3.0120209292461766 149.0971416897244 149.097 149.097 0.9503190834419759 167.10771094428168 167.108 167.1076 0.6639092518426072 179.1077092488607 179.108 179.1076 0.6099621718244745 208.110479566786 208.110 208.1103 0.8628442995331125 214.24957699245877 214.249 214.2494 0.8261048047689157 268.296398586697 268.296 268.2963 0.3674545533233391 312.28611246744794 312.286 312.2862 -0.28029593395845503 330.2965850830078 precursor 330.296912738909 -0.9920041288208706 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 59.01347774929471 250278.31055555554 26 149.0971416897244 664964.7822222223 69 167.10771094428168 6837373.444444444 717 179.1077092488607 3498336.3777777776 367 208.110479566786 1333864.05 139 214.24957699245877 320082.40166666673 33 268.296398586697 1750174.2999999998 183 312.28611246744794 1828139.466666667 191 330.2965850830078 9516654.555555556 998 //