ACCESSION: MSBNK-ISAS_Dortmund-IA000436
RECORD_TITLE: 12(13)-EpOME-[d4]; 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_1min0082.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$FOCUSED_ION: BASE_PEAK 299.252990722656
MS$FOCUSED_ION: PRECURSOR_M/Z 299.252990722656
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0190000000-383612a9b18a906b8df9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01333668217696 59.013 59.0134 -1.0729397566396968
  114.10359292648505 114.103 114.1034 1.6908039993197184
  185.15109067144238 185.152 185.1515 -2.2107763513836614
  198.15796682981943 198.158 198.1578 0.8419038736466312
  281.24131082622813 281.242 281.2419 -2.0949004108458826
  299.2522539994392 precursor 299.252975530909 -2.411108756868258
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01333668217696 230.29079 5
  114.10359292648505 200.67822 5
  185.15109067144238 458.64642 11
  198.15796682981943 4551.68795 114
  281.24131082622813 3548.20535 91
  299.2522539994392 37528.64014285714 999
//