ACCESSION: MSBNK-ISAS_Dortmund-IA000053
RECORD_TITLE: 15d-PGJ2-[d4]; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-004i-0091000000-f8546e8a80025ec8f194
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351776123047 59.014 59.0135 0.30096893877228775
  161.09271011352538 161.093 161.0925 1.3043035857627643
  203.14439697265624 203.144 203.1443 0.4773584898173652
  245.18786697387696 245.188 245.1878 0.2731533826037268
  275.23179321289064 275.232 275.2318 -0.024659611992873916
  301.211164855957 301.211 301.211 0.5473105464890627
  319.2216827392578 precursor 319.221675390909 0.02301957970271832
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01351776123047 1612536.425 21
  161.09271011352538 2365513.1149999998 31
  203.14439697265624 10350355.9 137
  245.18786697387696 1877320.7 24
  275.23179321289064 75420303 999
  301.211164855957 2683520.1350000002 35
  319.2216827392578 7873653.575 104
//