ACCESSION: MSBNK-ISAS_Dortmund-IA000442
RECORD_TITLE: 8,9-DHET-[d11]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [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 STD_neg_MSMS_1min0235.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 348.307495117188
MS$FOCUSED_ION: PRECURSOR_M/Z 348.307495117188
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0009000000-2ff29f4aff79bd7ed458
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  111.08215464163519 111.082 111.0817 4.0928580961585315
  123.08170382781155 123.082 123.0817 0.03109976177782725
  127.07653076939543 127.077 127.0766 -0.5447942781846943
  141.09243922242499 141.092 141.0923 0.9867471505617478
  185.08182877258724 185.082 185.082 -0.9251435188180691
  268.29717621786136 268.297 268.2967 1.7749672710578064
  330.2974976082322 330.297 330.2971 1.2037896554940435
  348.3079220303146 precursor 348.307477438909 1.2764337097349858
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  111.08215464163519 283.925 8
  123.08170382781155 320.1255433333333 10
  127.07653076939543 992.5602533333332 33
  141.09243922242499 432.487715 12
  185.08182877258724 1403.796675 44
  268.29717621786136 193.14943000000002 5
  330.2974976082322 910.1773233333333 28
  348.3079220303146 31838.78 998
//