MassBank Record: UT000347



 PGE2; LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000347
RECORD_TITLE: PGE2; 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$NAME: PGE2 CH$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 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$SPLASH: splash10-00dr-0890000000-5757ca5e8720a47086dc PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 95.107 33333.3 15 107.027 62500.0 29 109.103 104166.7 48 113.084 75000.0 34 121.120 100000.0 46 123.120 12500.0 6 133.080 12500.0 6 135.073 70833.3 32 145.040 50000.0 23 147.040 25000.0 11 149.040 12500.0 6 154.960 8333.3 4 157.017 75000.0 34 159.080 120833.3 55 161.104 162500.0 74 163.153 125000.0 57 171.104 66666.7 31 173.105 104166.7 48 175.103 454166.7 208 177.120 25000.0 11 179.120 8333.3 4 184.960 12500.0 6 185.120 37500.0 17 186.080 66666.7 31 187.091 229166.7 105 187.360 33333.3 15 188.160 33333.3 15 189.110 1679166.7 768 189.680 12500.0 6 190.080 8333.3 4 191.146 362500.0 166 193.200 12500.0 6 199.040 62500.0 29 200.080 16666.7 8 201.160 25000.0 11 203.120 95833.3 44 203.360 25000.0 11 204.075 195833.3 90 205.120 12500.0 6 206.080 37500.0 17 207.040 16666.7 8 209.040 16666.7 8 213.070 87500.0 40 213.440 12500.0 6 214.103 16666.7 8 215.040 16666.7 8 215.223 12500.0 6 217.111 670833.3 307 219.280 16666.7 8 221.093 16666.7 8 225.040 12500.0 6 227.120 37500.0 17 228.240 16666.7 8 229.140 129166.7 59 231.140 20833.3 10 235.124 225000.0 103 235.360 25000.0 11 238.240 8333.3 4 241.040 25000.0 11 243.093 145833.3 67 243.360 8333.3 4 253.200 45833.3 21 255.120 16666.7 8 269.200 175000.0 80 271.158 2183333.3 999 273.040 33333.3 15 283.360 12500.0 6 289.200 12500.0 6 291.040 20833.3 10 297.040 33333.3 15 297.300 16666.7 8 307.200 8333.3 4 315.071 162500.0 74 333.200 29166.7 13 351.200 8333.3 4 //