MassBank Record: UT000348



 PGE2; LC-ESI-QIT; MS2; CE:45 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000348
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:45 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$NAME: PGE2 CH$NAME: 7-[3R-hydroxy-2R-(3S-hydroxy-1E-octenyl)-5-oxocyclopentan-1R-yl]-5Z-heptenoic acid CH$NAME: (5Z,13E,15S)-11alpha,15-Dihydroxy-9-oxo-5,13-prostadien-1-oic acid CH$NAME: (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate CH$NAME: (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate CH$NAME: Dinoprostone CH$NAME: Prostaglandin E2 CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid CH$FORMULA: C20H32O5 CH$EXACT_MASS: 352.22497 CH$SMILES: CCCCCC(O)C=CC(C(O)1)C(CC=CCCCC(O)=O)C(=O)C1 CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 CH$LINK: CAS 363-24-6 CH$LINK: CAYMAN 14010 CH$LINK: CHEBI 15551 CH$LINK: KEGG C00584 CH$LINK: LIPIDBANK XPR1401 CH$LINK: NIKKAJI J9.243F CH$LINK: PUBCHEM 3863
AC$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 45 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$SPLASH: splash10-0079-0960000000-c67461d3bd965cbf289c PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 107.040 20833.3 26 109.083 91666.7 113 113.120 29166.7 36 121.120 79166.7 97 123.040 16666.7 20 131.120 20833.3 26 133.120 12500.0 15 134.880 8333.3 10 135.075 37500.0 46 135.520 8333.3 10 137.060 12500.0 15 147.107 29166.7 36 157.056 62500.0 77 159.128 54166.7 67 161.040 75000.0 92 163.040 25000.0 31 163.200 20833.3 26 168.960 20833.3 26 171.040 54166.7 67 173.107 75000.0 92 173.920 12500.0 15 175.111 170833.3 210 175.360 16666.7 20 177.120 16666.7 20 185.040 70833.3 87 187.032 50000.0 61 187.200 33333.3 41 188.720 33333.3 41 189.105 812500.0 999 191.120 133333.3 164 199.040 29166.7 36 203.224 41666.7 51 204.080 45833.3 56 204.240 37500.0 46 206.080 25000.0 31 213.040 83333.3 102 213.200 29166.7 36 214.140 12500.0 15 217.086 275000.0 338 227.213 29166.7 36 229.040 83333.3 102 231.120 12500.0 15 235.120 33333.3 41 235.280 16666.7 20 241.040 12500.0 15 243.160 79166.7 97 253.040 33333.3 41 253.360 12500.0 15 269.200 66666.7 82 271.156 504166.7 620 289.120 8333.3 10 //