ACCESSION: MSBNK-ISAS_Dortmund-IA000055
RECORD_TITLE: 12(13)-EpOME-[d4]; 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_0001303.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-0002-0190000000-75cf84af34511709d64c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013620376586914 59.013 59.0134 3.734348248310902
  114.10350375705295 114.103 114.1034 0.9093248137907527
  185.1515156139027 185.152 185.1515 0.08433041428358873
  198.15773010253906 198.158 198.1578 -0.3527363593374679
  281.2417935458097 281.242 281.2419 -0.37851468905526653
  299.25198641690343 precursor 299.252975530909 -3.305277094852384
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.013620376586914 3622.83235 0
  114.10350375705295 3502.439777777778 0
  185.1515156139027 54783.306636363646 9
  198.15773010253906 650459.8490909091 110
  281.2417935458097 487149.05727272725 82
  299.25198641690343 5874672.681818182 999
//