MassBank Record: UT000365



 PGJ2; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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 //