MassBank Record: UT000345



 PGE2; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000345
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:30 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 30 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$SPLASH: splash10-00dr-0592000000-b37d658cf7b0d590aad4 PK$NUM_PEAK: 196 PK$PEAK: m/z int. rel.int. 95.080 75000.0 3 96.880 33333.3 1 107.112 75000.0 3 109.081 437500.0 15 111.100 29166.7 1 112.880 75000.0 3 113.123 279166.7 9 119.040 33333.3 1 120.880 66666.7 2 121.117 170833.3 6 123.040 37500.0 1 123.200 20833.3 1 131.147 16666.7 1 133.010 37500.0 1 135.052 191666.7 6 135.840 20833.3 1 136.160 16666.7 1 137.133 58333.3 2 137.360 16666.7 1 141.280 16666.7 1 144.960 16666.7 1 145.120 16666.7 1 147.360 91666.7 3 150.960 25000.0 1 154.160 29166.7 1 157.250 129166.7 4 158.160 33333.3 1 159.138 479166.7 16 160.251 79166.7 3 160.640 20833.3 1 161.223 475000.0 16 161.800 33333.3 1 162.000 20833.3 1 162.320 37500.0 1 163.220 783333.3 26 163.520 100000.0 3 164.080 75000.0 3 164.547 33333.3 1 165.153 50000.0 2 166.480 16666.7 1 171.277 358333.3 12 171.600 29166.7 1 172.060 87500.0 3 172.240 29166.7 1 172.760 29166.7 1 173.187 620833.3 21 173.680 16666.7 1 173.840 25000.0 1 174.289 216666.7 7 175.229 3450000.0 115 175.785 275000.0 9 176.160 45833.3 2 176.320 41666.7 1 176.640 145833.3 5 177.219 287500.0 10 177.680 29166.7 1 177.840 25000.0 1 178.000 37500.0 1 178.606 75000.0 3 179.840 33333.3 1 181.680 29166.7 1 183.280 50000.0 2 183.440 16666.7 1 183.680 25000.0 1 185.171 254166.7 8 185.600 20833.3 1 186.160 41666.7 1 186.320 25000.0 1 186.720 20833.3 1 186.880 58333.3 2 187.206 895833.3 30 187.876 87500.0 3 188.420 429166.7 14 188.640 120833.3 4 189.236 11366666.7 380 189.864 287500.0 10 190.160 287500.0 10 190.372 820833.3 27 190.683 262500.0 9 191.235 1720833.3 58 191.832 191666.7 6 192.160 141666.7 5 192.373 50000.0 2 192.560 33333.3 1 192.949 79166.7 3 193.200 187500.0 6 193.360 45833.3 2 193.819 187500.0 6 194.320 33333.3 1 194.800 41666.7 1 195.163 145833.3 5 195.600 20833.3 1 195.880 16666.7 1 196.160 25000.0 1 196.480 25000.0 1 196.960 91666.7 3 197.133 91666.7 3 197.440 25000.0 1 197.760 16666.7 1 198.490 66666.7 2 199.230 250000.0 8 199.840 16666.7 1 200.331 91666.7 3 201.040 41666.7 1 201.327 33333.3 1 201.520 16666.7 1 201.940 25000.0 1 203.276 679166.7 23 203.733 16666.7 1 204.194 762500.0 25 205.040 91666.7 3 205.330 25000.0 1 205.550 20833.3 1 206.168 600000.0 20 206.880 29166.7 1 207.207 591666.7 20 208.000 16666.7 1 209.040 116666.7 4 209.200 220833.3 7 210.160 25000.0 1 210.600 25000.0 1 213.167 62500.0 2 213.520 16666.7 1 214.013 33333.3 1 214.267 37500.0 1 214.640 16666.7 1 215.040 33333.3 1 215.255 166666.7 6 216.240 41666.7 1 216.720 29166.7 1 217.248 2795833.3 93 217.943 208333.3 7 218.186 79166.7 3 218.551 70833.3 2 218.960 62500.0 2 219.150 154166.7 5 219.600 41666.7 1 220.290 33333.3 1 220.720 50000.0 2 221.194 383333.3 13 222.720 16666.7 1 223.200 50000.0 2 223.360 16666.7 1 225.120 16666.7 1 227.280 25000.0 1 229.250 608333.3 20 230.240 41666.7 1 231.181 291666.7 10 233.209 470833.3 16 234.480 25000.0 1 235.219 3800000.0 127 235.779 137500.0 5 236.160 58333.3 2 236.495 50000.0 2 236.800 29166.7 1 237.360 16666.7 1 239.211 70833.3 2 239.520 20833.3 1 241.040 29166.7 1 241.360 33333.3 1 242.200 16666.7 1 242.600 25000.0 1 243.233 487500.0 16 244.560 16666.7 1 245.200 29166.7 1 253.262 691666.7 23 254.480 16666.7 1 255.120 62500.0 2 255.280 87500.0 3 256.213 29166.7 1 259.200 16666.7 1 261.200 16666.7 1 264.000 25000.0 1 269.208 645833.3 22 269.680 16666.7 1 270.080 16666.7 1 271.197 29895833.3 999 271.838 375000.0 13 272.560 66666.7 2 272.800 37500.0 1 272.960 25000.0 1 273.149 204166.7 7 273.440 20833.3 1 276.107 33333.3 1 279.207 112500.0 4 287.040 20833.3 1 287.360 16666.7 1 289.174 595833.3 20 289.600 25000.0 1 291.280 133333.3 4 297.172 620833.3 21 305.280 20833.3 1 315.152 6116666.7 204 315.840 16666.7 1 333.125 6204166.7 207 351.307 16666.7 1 //