MassBank Record: UT000366



 PGJ2; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 V AC$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 //