ACCESSION: MSBNK-Chubu_Univ-UT000365
RECORD_TITLE: PGJ2; LC-ESI-QIT; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-00di-0090000000-1cb619054c8aa83a868d
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  95.040 15000.0 2
  109.013 10000.0 1
  121.200 15000.0 2
  145.040 40000.0 4
  145.280 12500.0 1
  147.120 45000.0 5
  149.160 10000.0 1
  158.086 155000.0 16
  159.096 25000.0 3
  160.000 10000.0 1
  161.200 27500.0 3
  163.140 7500.0 1
  163.360 17500.0 2
  165.227 10000.0 1
  171.053 70000.0 7
  173.040 72500.0 8
  175.129 35000.0 4
  176.960 5000.0 1
  177.200 10000.0 1
  177.440 5000.0 1
  185.067 37500.0 4
  186.000 25000.0 3
  186.183 7500.0 1
  187.113 50000.0 5
  187.760 5000.0 1
  188.195 27500.0 3
  189.154 142500.0 15
  190.067 22500.0 2
  191.040 12500.0 1
  191.200 22500.0 2
  193.120 15000.0 2
  193.280 15000.0 2
  199.120 7500.0 1
  200.000 12500.0 1
  200.190 25000.0 3
  201.040 50000.0 5
  201.360 5000.0 1
  203.163 2240000.0 236
  203.733 10000.0 1
  203.950 12500.0 1
  204.400 15000.0 2
  204.560 5000.0 1
  204.800 12500.0 1
  205.155 45000.0 5
  207.040 12500.0 1
  209.109 42500.0 4
  213.147 20000.0 2
  214.160 15000.0 2
  215.169 115000.0 12
  217.135 477500.0 50
  221.120 27500.0 3
  225.920 10000.0 1
  227.110 20000.0 2
  228.080 12500.0 1
  228.240 47500.0 5
  229.180 220000.0 23
  229.600 12500.0 1
  230.080 15000.0 2
  231.131 45000.0 5
  241.176 117500.0 12
  242.720 5000.0 1
  243.175 467500.0 49
  243.840 5000.0 1
  245.120 10000.0 1
  245.280 12500.0 1
  253.130 150000.0 16
  254.160 10000.0 1
  255.191 62500.0 7
  269.171 212500.0 22
  271.157 9472500.0 999
  271.920 37500.0 4
  272.080 10000.0 1
  272.480 7500.0 1
  272.720 7500.0 1
  273.280 5000.0 1
  296.800 12500.0 1
  297.143 517500.0 55
  313.040 5000.0 1
  314.720 7500.0 1
  315.135 845000.0 89
//