ACCESSION: MSBNK-ISAS_Dortmund-IA000157
RECORD_TITLE: 8,9-DHET-[d11]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]-
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_0000159.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 8,9-DHET-[d11]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₄O₄
CH$EXACT_MASS: 338.24571
CH$SMILES: CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-
CH$LINK: CHEBI CHEBI:63970
CH$LINK: LIPIDMAPS LMFA03050006
CH$LINK: INCHIKEY DCJBINATHQHPKO-TYAUOURKSA-N
CH$LINK: PUBCHEM CID:5283144

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]-

PK$SPLASH: splash10-0002-0109000000-c793804575e8be669693
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  73.02938308715821 73.029 73.0294 -0.23158949398878792
  111.08170585632324 111.082 111.0817 0.0527208644115284
  123.08172836303712 123.082 123.0817 0.23044073254992065
  127.07661323547363 127.077 127.0766 0.1041535076772534
  141.09229125976563 141.092 141.0923 -0.061946926724545257
  185.08205947875976 185.082 185.082 0.321364366994043
  220.22394638061525 220.224 220.2239 0.2106066382811032
  268.2966644287109 268.297 268.2967 -0.13258191043566755
  330.2970626831055 330.297 330.2971 -0.11297978254006406
  348.30738525390626 precursor 348.307477438909 -0.2646655864119024
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  73.02938308715821 1441537.185 13
  111.08170585632324 1292768.3949999998 12
  123.08172836303712 1611524.7650000004 15
  127.07661323547363 6560707.825 61
  141.09229125976563 3392586.335 31
  185.08205947875976 8517435.3 79
  220.22394638061525 773044.7969999999 7
  268.2966644287109 829000.9775 7
  330.2970626831055 7881474.775 73
  348.30738525390626 106490702.4 999
//