MassBank Record: UT000362



 PGJ2; LC-ESI-QIT; MS2; CE:15 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000362
RECORD_TITLE: PGJ2; LC-ESI-QIT; MS2; CE:15 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: CCCCCC(O)C=CC(C(=O)1)C(CC=CCCCC(O)=O)C=C1 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 8241
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V AC$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: splash10-00xr-0097000000-d507bda3b27e80eb9966 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 158.080 10000.0 1 161.200 12500.0 1 163.120 12500.0 1 203.185 75000.0 4 217.253 90000.0 5 217.520 12500.0 1 229.120 15000.0 1 229.360 10000.0 1 253.120 10000.0 1 253.280 10000.0 1 253.600 15000.0 1 255.280 12500.0 1 269.200 30000.0 2 271.225 18817500.0 999 271.914 965000.0 51 272.261 520000.0 28 272.544 432500.0 23 272.979 285000.0 15 273.336 165000.0 9 273.642 80000.0 4 297.125 117500.0 6 297.440 20000.0 1 299.170 30000.0 2 315.115 17875000.0 949 315.900 15000.0 1 316.240 10000.0 1 //