ACCESSION: MSBNK-ISAS_Dortmund-IA000056
RECORD_TITLE: 12(13)-EpOME-[d4]; LC-ESI-QFT; MS2; CE: 30.0; 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_0001303.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12(13)-EpOME-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₈H₃₂O₃
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCCC1OC1C\C=C/CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-
CH$LINK: CHEBI CHEBI:38299
CH$LINK: LIPIDMAPS LMFA02000038
CH$LINK: INCHIKEY CCPPLLJZDQAOHD-FLIBITNWSA-N
CH$LINK: PUBCHEM CID:5356421

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 299.253
MS$FOCUSED_ION: PRECURSOR_M/Z 299.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0390000000-7b91a1f1e03aaf929736
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013470042835586 59.013 59.0134 1.1868971383650904
  114.10343100807883 114.103 114.1034 0.27175420576188053
  185.15150590376422 185.152 185.1515 0.03188612679837698
  198.1576912619851 198.158 198.1578 -0.5487445607672007
  281.24176302823156 281.242 281.2419 -0.48702475858971356
  299.2521944912997 precursor 299.252975530909 -2.609964388478554
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.013470042835586 41402.37763636364 16
  114.10343100807883 36994.04663636364 14
  185.15150590376422 146883.9572727273 57
  198.1576912619851 1123747.0863636362 441
  281.24176302823156 872805.4290909092 342
  299.2521944912997 2545111.9181818184 999
//