MassBank Record: IA000085

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11,12-DHET-[d11]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1-
Mass Spectrum
Chemical Structure
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ACCESSION: IA000085
RECORD_TITLE: 11,12-DHET-[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_0000157.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11,12-DHET-[d11] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H34O4 CH$EXACT_MASS: 338.24571 CH$SMILES: CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC(O)=O CH$IUPAC: InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- CH$LINK: CHEBI CHEBI:63969 CH$LINK: LIPIDMAPS LMFA03050008 CH$LINK: INCHIKEY LRPPQRCHCPFBPE-KROJNAHFSA-N CH$LINK: PUBCHEM CID:5283146 CH$LINK: COMPTOX DTXSID701009862
AC$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 348.3075 MS$FOCUSED_ION: PRECURSOR_M/Z 348.3075 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-0002-0309000000-74e7744811c82b4d629d PK$ANNOTATION: m/z annotation exact_mass error(ppm) 58.005697522844585 58.006 58.0057 -0.042705379132055334 149.0973648797898 149.097 149.0973 0.4351506688357035 167.107914515904 167.108 167.1079 0.08686545649298488 180.19264511835007 180.193 180.1926 0.2503895835657656 197.11854989188058 197.119 197.1185 0.2531060279413707 330.29708281017486 330.297 330.2971 -0.05204352429728666 348.3074137369792 precursor 348.307477438909 -0.18288992909296806 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 58.005697522844585 731711.7247619048 7 149.0973648797898 289741.4528571429 3 167.107914515904 2.6510333714285713E7 278 180.19264511835007 5797003.452380952 60 197.11854989188058 3063778.8571428573 32 330.29708281017486 5863719.714285715 61 348.3074137369792 9.523545028571428E7 999 //