MassBank Record: UT000349



 PGE2; LC-ESI-QIT; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000349
RECORD_TITLE: PGE2; 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$NAME: PGE2 CH$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 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$SPLASH: splash10-000i-0920000000-830ad149a4fe8f36e211 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 80.880 8333.3 19 92.960 29166.7 67 95.040 16666.7 38 106.000 8333.3 19 106.720 20833.3 48 107.067 66666.7 152 109.077 95833.3 219 113.120 29166.7 67 118.933 25000.0 57 119.200 8333.3 19 121.040 70833.3 162 130.880 16666.7 38 131.160 8333.3 19 132.880 29166.7 67 133.120 8333.3 19 135.040 16666.7 38 135.280 8333.3 19 141.120 50000.0 114 145.063 79166.7 181 145.920 8333.3 19 147.072 37500.0 86 151.040 16666.7 38 156.880 12500.0 29 157.074 58333.3 133 159.104 141666.7 323 161.104 225000.0 514 162.160 8333.3 19 163.086 62500.0 143 171.040 50000.0 114 172.000 12500.0 29 173.028 104166.7 238 175.120 179166.7 409 183.040 16666.7 38 185.040 120833.3 276 187.091 187500.0 428 188.060 16666.7 38 189.099 437500.0 999 189.420 12500.0 29 191.120 37500.0 86 198.000 12500.0 29 199.200 20833.3 48 199.920 16666.7 38 202.320 12500.0 29 203.040 25000.0 57 204.160 12500.0 29 213.080 37500.0 86 215.120 37500.0 86 215.260 12500.0 29 217.129 154166.7 352 229.040 25000.0 57 240.960 16666.7 38 241.152 25000.0 57 243.120 66666.7 152 253.040 25000.0 57 253.360 37500.0 86 269.120 75000.0 171 271.168 154166.7 352 271.520 25000.0 57 //