MassBank Record: UT000369



 PGJ2; LC-ESI-QIT; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000369
RECORD_TITLE: PGJ2; LC-ESI-QIT; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V AC$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: splash10-0uka-0950000000-219ff8b09fa3a4091f0e PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 91.200 7500.0 48 107.040 7500.0 48 109.040 17500.0 111 121.110 30000.0 190 143.080 15000.0 95 145.091 102500.0 650 147.120 5000.0 32 155.120 5000.0 32 156.880 7500.0 48 157.120 22500.0 143 158.000 17500.0 111 159.013 10000.0 63 161.060 7500.0 48 168.960 10000.0 63 171.080 67500.0 428 173.048 55000.0 349 175.140 7500.0 48 183.040 10000.0 63 183.200 7500.0 48 185.053 30000.0 190 187.040 12500.0 79 189.200 5000.0 32 199.120 15000.0 95 199.280 7500.0 48 201.040 15000.0 95 203.099 157500.0 999 205.120 7500.0 48 213.160 25000.0 159 213.360 7500.0 48 215.147 10000.0 63 217.200 7500.0 48 227.120 5000.0 32 229.200 10000.0 63 241.120 7500.0 48 241.360 17500.0 111 243.120 12500.0 79 253.280 5000.0 32 270.960 7500.0 48 //