ACCESSION: MSBNK-ISAS_Dortmund-IA000159
RECORD_TITLE: 8,9-DHET-[d11]; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-00b9-2900000000-0478925f6d67264a6657
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  73.02938652038574 73.029 73.0294 -0.18457791318622757
  111.08169212341309 111.082 111.0817 -0.07090805156878158
  123.0817211151123 123.082 123.0817 0.1715536290675387
  127.07661285400391 127.077 127.0766 0.10115161963049654
  141.09229202270507 141.092 141.0923 -0.05653954834085602
  185.08208160400392 185.082 185.082 0.4409072946727206
  220.22394561767578 220.224 220.2239 0.20714225747082332
  268.2967163085938 268.297 268.2967 0.06078566662547404
  330.2970962524414 330.297 330.2971 -0.011346023304818
  348.3075576782227 precursor 348.307477438909 0.23036919628664626
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  73.02938652038574 8552051.575 377
  111.08169212341309 5238905.675 231
  123.0817211151123 5322478.05 235
  127.07661285400391 22623598.5 998
  141.09229202270507 2598460.5949999997 114
  185.08208160400392 2633910.8899999997 116
  220.22394561767578 739256.2655 32
  268.2967163085938 878544.5144999998 38
  330.2970962524414 808820.7309999999 35
  348.3075576782227 930695.7365 40
//