ACCESSION: MSBNK-Chubu_Univ-UT000368
RECORD_TITLE: PGJ2; LC-ESI-QIT; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V
AC$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$SPLASH: splash10-0udi-0590000000-8f4c01a7293ad0cf7235
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  94.910 42500.0 83
  95.040 17500.0 34
  109.120 5000.0 10
  119.040 15000.0 29
  119.200 10000.0 20
  120.960 7500.0 15
  133.040 10000.0 20
  142.880 7500.0 15
  143.040 7500.0 15
  145.040 90000.0 176
  147.040 17500.0 34
  157.063 17500.0 34
  158.080 10000.0 20
  160.080 7500.0 15
  161.070 22500.0 44
  163.120 5000.0 10
  168.960 7500.0 15
  171.120 57500.0 113
  172.880 15000.0 29
  173.164 70000.0 137
  175.040 10000.0 20
  177.200 5000.0 10
  184.984 30000.0 59
  185.200 7500.0 15
  187.130 35000.0 69
  189.107 17500.0 34
  191.200 10000.0 20
  199.120 15000.0 29
  201.040 10000.0 20
  203.110 510000.0 999
  210.960 5000.0 10
  213.120 10000.0 20
  214.987 10000.0 20
  217.120 25000.0 49
  227.120 10000.0 20
  229.040 47500.0 93
  229.200 17500.0 34
  241.120 52500.0 103
  243.120 50000.0 98
  243.280 10000.0 20
  255.020 10000.0 20
  267.140 7500.0 15
  269.120 5000.0 10
  270.960 10000.0 20
  271.120 55000.0 108
  271.360 10000.0 20
  297.200 7500.0 15
//