ACCESSION: MSBNK-Chubu_Univ-UT000367
RECORD_TITLE: PGJ2; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0uk9-0290000000-de982b17f44086e4d4ae
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  83.040 5000.0 5
  106.000 7500.0 7
  109.040 10000.0 10
  118.960 20000.0 19
  121.107 20000.0 19
  142.960 7500.0 7
  145.084 82500.0 79
  145.280 5000.0 5
  147.107 12500.0 12
  157.920 12500.0 12
  158.080 22500.0 21
  159.040 12500.0 12
  161.093 10000.0 10
  163.040 5000.0 5
  171.040 125000.0 119
  173.040 57500.0 55
  173.180 80000.0 76
  175.136 35000.0 33
  185.048 27500.0 26
  186.000 5000.0 5
  187.120 80000.0 76
  188.120 5000.0 5
  189.093 62500.0 60
  191.120 17500.0 17
  199.040 15000.0 14
  201.073 32500.0 31
  203.134 1047500.0 999
  205.120 10000.0 10
  208.960 5000.0 5
  209.120 12500.0 12
  213.040 27500.0 26
  215.120 60000.0 57
  217.129 107500.0 103
  222.960 10000.0 10
  225.108 35000.0 33
  227.120 17500.0 17
  228.000 10000.0 10
  228.240 10000.0 10
  229.103 97500.0 93
  231.200 10000.0 10
  241.133 112500.0 107
  243.072 172500.0 165
  253.120 27500.0 26
  255.040 35000.0 33
  255.200 5000.0 5
  269.144 47500.0 45
  269.280 17500.0 17
  271.153 625000.0 596
  279.200 7500.0 7
  297.154 45000.0 43
  315.200 17500.0 17
//