ACCESSION: MSBNK-ISAS_Dortmund-IA000395
RECORD_TITLE: 5-OxoETE-[d7]; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-0ab9-9121000000-71bd9e035de99e2864a4
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013773321782494 59.014 59.0135 4.6315128317071785
  71.01381271202442 71.014 71.0137 1.5871870415037364
  131.06824124179028 131.068 131.0684 -1.211262285407161
  167.17410119821227 167.175 167.1745 -2.3855419799358066
  210.2245255152014 210.225 210.2245 0.12137120745010399
  252.23410328254096 252.235 252.235 -3.555087355270352
  280.2659248643234 280.266 280.2662 -0.9816941059795198
  324.25681776815736 precursor 324.256155692909 2.0418278472271987
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.013773321782494 7208.0117 998
  71.01381271202442 1968.21748 268
  131.06824124179028 741.5796775 102
  167.17410119821227 602.3199 88
  210.2245255152014 1565.6155250000002 217
  252.23410328254096 354.09808 50
  280.2659248643234 924.4240233333334 127
  324.25681776815736 1779.8376250000001 246
//