MassBank Record: UT000346



 PGE2; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000346
RECORD_TITLE: PGE2; 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$NAME: PGE2 CH$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 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$SPLASH: splash10-00dr-0590000000-985f93ab468aa6a8a1b8 PK$NUM_PEAK: 132 PK$PEAK: m/z int. rel.int. 95.280 25000.0 2 97.200 20833.3 2 106.160 16666.7 1 107.091 70833.3 6 108.800 41666.7 4 109.077 295833.3 26 111.140 12500.0 1 113.070 229166.7 20 119.040 12500.0 1 119.200 16666.7 1 121.120 145833.3 13 122.800 12500.0 1 133.120 20833.3 2 135.115 170833.3 15 137.060 91666.7 8 141.120 8333.3 1 142.960 12500.0 1 143.120 12500.0 1 145.143 91666.7 8 147.130 45833.3 4 147.360 12500.0 1 149.200 25000.0 2 152.960 8333.3 1 159.105 216666.7 19 159.440 33333.3 3 160.160 8333.3 1 160.400 20833.3 2 161.130 279166.7 24 161.440 20833.3 2 162.000 12500.0 1 162.220 12500.0 1 163.187 325000.0 28 164.640 8333.3 1 165.213 29166.7 3 171.158 241666.7 21 171.440 20833.3 2 172.220 29166.7 3 173.127 329166.7 29 173.360 25000.0 2 174.192 75000.0 7 175.161 1570833.3 138 175.760 41666.7 4 176.000 12500.0 1 176.382 100000.0 9 176.960 16666.7 1 177.200 75000.0 7 178.720 12500.0 1 180.800 8333.3 1 181.120 8333.3 1 181.280 20833.3 2 183.120 37500.0 3 183.280 12500.0 1 185.178 175000.0 15 185.920 16666.7 1 186.160 33333.3 3 186.480 8333.3 1 187.177 741666.7 65 188.080 91666.7 8 188.240 20833.3 2 188.560 45833.3 4 189.169 4791666.7 419 189.672 58333.3 5 189.920 25000.0 2 190.240 83333.3 7 190.400 29166.7 3 190.560 37500.0 3 190.760 16666.7 1 191.154 850000.0 74 192.320 20833.3 2 193.133 70833.3 6 193.440 12500.0 1 197.040 16666.7 1 199.120 83333.3 7 199.920 8333.3 1 200.240 29166.7 3 201.184 79166.7 7 202.000 8333.3 1 203.148 358333.3 31 203.867 16666.7 1 204.129 429166.7 38 205.200 20833.3 2 205.680 8333.3 1 206.160 129166.7 11 207.109 91666.7 8 209.120 50000.0 4 213.120 112500.0 10 214.080 16666.7 1 214.240 20833.3 2 215.055 100000.0 9 216.160 12500.0 1 217.181 2016666.7 177 218.200 41666.7 4 219.040 37500.0 3 219.280 8333.3 1 221.147 66666.7 6 223.120 41666.7 4 227.120 16666.7 1 227.360 20833.3 2 229.040 58333.3 5 229.240 195833.3 17 229.520 25000.0 2 230.160 12500.0 1 231.120 79166.7 7 233.120 45833.3 4 235.170 1358333.3 119 237.040 16666.7 1 239.200 16666.7 1 241.120 79166.7 7 242.360 8333.3 1 243.138 429166.7 38 244.080 8333.3 1 247.120 37500.0 3 253.233 258333.3 23 255.147 62500.0 5 255.389 20833.3 2 256.160 37500.0 3 269.180 425000.0 37 271.169 11412500.0 999 271.864 41666.7 4 272.104 29166.7 3 272.380 12500.0 1 272.560 25000.0 2 273.154 83333.3 7 276.080 8333.3 1 279.040 20833.3 2 279.200 37500.0 3 287.040 37500.0 3 289.120 100000.0 9 291.280 29166.7 3 297.120 208333.3 18 315.126 1041666.7 91 333.156 691666.7 61 //