ACCESSION: MSBNK-ISAS_Dortmund-IA000001
RECORD_TITLE: 5-OxoETE-[d7]; 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_0000147.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-00di-1019000000-3851eeca0029f6f884e1
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013514382498606 59.014 59.0135 0.24371539739888534
  71.01369040352958 71.014 71.0137 -0.1351354798320974
  131.06845383417038 131.068 131.0684 0.4107334062977579
  167.17454383486793 167.175 167.1745 0.26221025297983375
  210.22457086472284 210.225 210.2245 0.33709069511937395
  252.2350347609747 252.235 252.235 0.13781186072011628
  280.26620192754837 280.266 280.2662 0.006877562606200069
  324.2556370326451 precursor 324.256155692909 -1.5995386819364665
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.013514382498606 4798406.523809524 94
  71.01369040352958 2328101.3904761905 45
  131.06845383417038 2103694.8 41
  167.17454383486793 1179178.857142857 23
  210.22457086472284 3073504.6809523813 60
  252.2350347609747 811840.6633333331 15
  280.26620192754837 3984435.6238095243 78
  324.2556370326451 50841720.190476194 999
//