ACCESSION: MSBNK-Chubu_Univ-UT000369
RECORD_TITLE: PGJ2; LC-ESI-QIT; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0uka-0950000000-219ff8b09fa3a4091f0e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  91.200 7500.0 48
  107.040 7500.0 48
  109.040 17500.0 111
  121.110 30000.0 190
  143.080 15000.0 95
  145.091 102500.0 650
  147.120 5000.0 32
  155.120 5000.0 32
  156.880 7500.0 48
  157.120 22500.0 143
  158.000 17500.0 111
  159.013 10000.0 63
  161.060 7500.0 48
  168.960 10000.0 63
  171.080 67500.0 428
  173.048 55000.0 349
  175.140 7500.0 48
  183.040 10000.0 63
  183.200 7500.0 48
  185.053 30000.0 190
  187.040 12500.0 79
  189.200 5000.0 32
  199.120 15000.0 95
  199.280 7500.0 48
  201.040 15000.0 95
  203.099 157500.0 999
  205.120 7500.0 48
  213.160 25000.0 159
  213.360 7500.0 48
  215.147 10000.0 63
  217.200 7500.0 48
  227.120 5000.0 32
  229.200 10000.0 63
  241.120 7500.0 48
  241.360 17500.0 111
  243.120 12500.0 79
  253.280 5000.0 32
  270.960 7500.0 48
//