ACCESSION: MSBNK-Chubu_Univ-UT000366
RECORD_TITLE: PGJ2; LC-ESI-QIT; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V
AC$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$SPLASH: splash10-0fk9-0190000000-505725a881b9d2e93ec9
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  94.720 5000.0 2
  95.120 25000.0 8
  109.090 27500.0 9
  119.120 15000.0 5
  121.020 10000.0 3
  123.040 10000.0 3
  143.040 7500.0 2
  145.030 65000.0 21
  147.200 22500.0 7
  158.024 70000.0 22
  159.120 10000.0 3
  159.280 7500.0 2
  160.080 10000.0 3
  160.320 7500.0 2
  161.040 32500.0 10
  163.120 22500.0 7
  165.200 7500.0 2
  170.800 5000.0 2
  171.025 70000.0 22
  173.102 130000.0 41
  175.100 110000.0 35
  177.120 20000.0 6
  185.049 87500.0 28
  187.148 90000.0 29
  188.000 15000.0 5
  189.069 107500.0 34
  191.040 42500.0 14
  193.280 5000.0 2
  199.200 70000.0 22
  200.000 22500.0 7
  201.080 55000.0 18
  203.121 1637500.0 521
  203.680 7500.0 2
  205.133 20000.0 6
  208.880 10000.0 3
  209.040 32500.0 10
  209.200 7500.0 2
  212.080 5000.0 2
  212.960 5000.0 2
  213.200 25000.0 8
  214.000 5000.0 2
  215.126 55000.0 18
  215.440 10000.0 3
  217.125 257500.0 82
  220.080 7500.0 2
  223.147 10000.0 3
  224.987 52500.0 17
  227.120 15000.0 5
  228.000 27500.0 9
  229.152 195000.0 62
  229.760 5000.0 2
  230.000 7500.0 2
  230.980 7500.0 2
  231.280 10000.0 3
  241.080 95000.0 30
  243.147 305000.0 97
  252.880 5000.0 2
  253.126 62500.0 20
  255.064 77500.0 25
  256.160 5000.0 2
  269.153 55000.0 18
  271.153 3137500.0 999
  271.920 7500.0 2
  272.080 7500.0 2
  279.120 7500.0 2
  297.099 282500.0 90
  315.116 127500.0 41
//