ACCESSION: MSBNK-ISAS_Dortmund-IA000054
RECORD_TITLE: 15d-PGJ2-[d4]; 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_0000149.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 15d-PGJ2-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₄
CH$EXACT_MASS: 334.21441
CH$SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C=CC1=O
CH$IUPAC: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1
CH$LINK: CHEBI CHEBI:27485
CH$LINK: LIPIDMAPS LMFA03010019
CH$LINK: INCHIKEY UQOQENZZLBSFKO-POPPZSFYSA-N
CH$LINK: PUBCHEM CID:5280884
CH$LINK: COMPTOX DTXSID4041105

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$FOCUSED_ION: BASE_PEAK 319.2217
MS$FOCUSED_ION: PRECURSOR_M/Z 319.2217
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fb9-0090000000-37ed587457cb1d660d80
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013512229919435 59.014 59.0135 0.2072393508787338
  161.09262084960938 161.093 161.0925 0.7501876833115328
  203.14437408447264 203.144 203.1443 0.36468890669960113
  245.18787002563477 245.188 245.1878 0.285599996230098
  275.2317840576172 275.232 275.2318 -0.05792347698776187
  301.2111541748047 301.211 301.211 0.5118498483613383
  319.22167510986327 precursor 319.221675390909 -8.804092999309288E-4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.013512229919435 2095831.8999999997 97
  161.09262084960938 1799128.3700000003 83
  203.14437408447264 12091277.55 561
  245.18787002563477 1856926.7000000004 86
  275.2317840576172 21505030.15 999
  301.2111541748047 1387011.5850000002 64
  319.22167510986327 751377.4940000002 35
//