ACCESSION: MSBNK-Chubu_Univ-UT000362
RECORD_TITLE: PGJ2; LC-ESI-QIT; MS2; CE:15 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: PGJ2
CH$NAME: 7-[2R-3S-hydroxy-1E-octenyl)-3-oxo-4-cyclopenten-1R-yl]-5Z-heptenoic acid
CH$NAME: (5Z,13E,15S)-15-Hydroxy-11-oxoprosta-5,9,13-trien-1-oic acid
CH$NAME: Prostaglandin J2
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₀O₄
CH$EXACT_MASS: 334.21441
CH$SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\CCCC(=O)O)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: CAS 60203-57-8
CH$LINK: CAYMAN 18500
CH$LINK: CHEBI 27485
CH$LINK: KEGG C05957
CH$LINK: LIPIDBANK XPR1901
CH$LINK: NIKKAJI J39.531E
CH$LINK: PUBCHEM CID:5280884
CH$LINK: INCHIKEY UQOQENZZLBSFKO-POPPZSFYSA-N
CH$LINK: COMPTOX DTXSID4041105

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-00xr-0097000000-d507bda3b27e80eb9966
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  158.080 10000.0 1
  161.200 12500.0 1
  163.120 12500.0 1
  203.185 75000.0 4
  217.253 90000.0 5
  217.520 12500.0 1
  229.120 15000.0 1
  229.360 10000.0 1
  253.120 10000.0 1
  253.280 10000.0 1
  253.600 15000.0 1
  255.280 12500.0 1
  269.200 30000.0 2
  271.225 18817500.0 999
  271.914 965000.0 51
  272.261 520000.0 28
  272.544 432500.0 23
  272.979 285000.0 15
  273.336 165000.0 9
  273.642 80000.0 4
  297.125 117500.0 6
  297.440 20000.0 1
  299.170 30000.0 2
  315.115 17875000.0 949
  315.900 15000.0 1
  316.240 10000.0 1
//