ACCESSION: MSBNK-ISAS_Dortmund-IA000003
RECORD_TITLE: 5-OxoETE-[d7]; 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_0000147.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-OxoETE-[d7]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+
CH$LINK: CHEBI CHEBI:52449
CH$LINK: LIPIDMAPS LMFA03060011
CH$LINK: INCHIKEY MEASLHGILYBXFO-XTDASVJISA-N
CH$LINK: PUBCHEM CID:5283159

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$FOCUSED_ION: BASE_PEAK 324.2558
MS$FOCUSED_ION: PRECURSOR_M/Z 324.2558
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9020000000-e9fbe4a4759845042182
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351146697998 59.014 59.0135 0.19431113185893328
  71.01368942260743 71.014 71.0137 -0.14894861946596885
  131.0684799194336 131.068 131.0684 0.6097536370081751
  167.17454299926757 167.175 167.1745 0.2572118808990282
  210.22455978393555 210.225 210.2245 0.28438139008886176
  252.23498611450196 252.235 252.235 -0.05504984661334637
  280.2662689208984 280.266 280.2662 0.24591227344327127
  324.2559295654297 precursor 324.256155692909 -0.6973729729367544
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01351146697998 13140318.35 999
  71.01368942260743 4867495.975 370
  131.0684799194336 797768.2215000001 60
  167.17454299926757 786594.6695 59
  210.22455978393555 3154166.474999999 239
  252.23498611450196 584780.4345 44
  280.2662689208984 800689.887 60
  324.2559295654297 330903.45050000004 25
//