ACCESSION: MSBNK-ISAS_Dortmund-IA000394
RECORD_TITLE: 5-OxoETE-[d7]; 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_1min0217.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$FOCUSED_ION: BASE_PEAK 324.256195068359
MS$FOCUSED_ION: PRECURSOR_M/Z 324.256195068359
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-1009000000-e056929f55c86f6cd150
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01369050665275 59.014 59.0135 3.2281876646850103
  71.01392321537443 71.014 71.0137 3.143271994360715
  131.06832297673776 131.068 131.0684 -0.5876569962707171
  167.17391780399893 167.175 167.1745 -3.482564631939259
  210.22458718624347 210.225 210.2245 0.4147292226270305
  252.23535317881013 252.235 252.235 1.4001974749982233
  280.2662397347222 280.266 280.2662 0.141774934612946
  324.25573419064386 precursor 324.256155692909 -1.2999052068950887
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01369050665275 2501.75745 93
  71.01392321537443 678.00932 27
  131.06832297673776 445.5514725 16
  167.17391780399893 404.4488 16
  210.22458718624347 876.86025 33
  252.23535317881013 235.80712333333335 8
  280.2662397347222 986.7139999999999 37
  324.25573419064386 25846.90514285714 999
//