MassBank Record: UT000367



 PGJ2; LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000367
RECORD_TITLE: PGJ2; LC-ESI-QIT; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V AC$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: splash10-0uk9-0290000000-de982b17f44086e4d4ae PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 83.040 5000.0 5 106.000 7500.0 7 109.040 10000.0 10 118.960 20000.0 19 121.107 20000.0 19 142.960 7500.0 7 145.084 82500.0 79 145.280 5000.0 5 147.107 12500.0 12 157.920 12500.0 12 158.080 22500.0 21 159.040 12500.0 12 161.093 10000.0 10 163.040 5000.0 5 171.040 125000.0 119 173.040 57500.0 55 173.180 80000.0 76 175.136 35000.0 33 185.048 27500.0 26 186.000 5000.0 5 187.120 80000.0 76 188.120 5000.0 5 189.093 62500.0 60 191.120 17500.0 17 199.040 15000.0 14 201.073 32500.0 31 203.134 1047500.0 999 205.120 10000.0 10 208.960 5000.0 5 209.120 12500.0 12 213.040 27500.0 26 215.120 60000.0 57 217.129 107500.0 103 222.960 10000.0 10 225.108 35000.0 33 227.120 17500.0 17 228.000 10000.0 10 228.240 10000.0 10 229.103 97500.0 93 231.200 10000.0 10 241.133 112500.0 107 243.072 172500.0 165 253.120 27500.0 26 255.040 35000.0 33 255.200 5000.0 5 269.144 47500.0 45 269.280 17500.0 17 271.153 625000.0 596 279.200 7500.0 7 297.154 45000.0 43 315.200 17500.0 17 //