ACCESSION: MSBNK-ISAS_Dortmund-IA000085
RECORD_TITLE: 11,12-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_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]-

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 26510333.714285713 278
  180.19264511835007 5797003.452380952 60
  197.11854989188058 3063778.8571428573 32
  330.29708281017486 5863719.714285715 61
  348.3074137369792 95235450.28571428 999
//