MassBank Record: UT000343



 PGE2; LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000343
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:20 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 20 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$SPLASH: splash10-00yi-0398000000-612bce8f105beae0c5f2 PK$NUM_PEAK: 194 PK$PEAK: m/z int. rel.int. 108.560 12500.0 1 108.800 20833.3 1 109.120 75000.0 3 113.040 25000.0 1 123.040 20833.3 1 159.120 25000.0 1 160.240 16666.7 1 161.230 33333.3 1 161.360 33333.3 1 161.600 16666.7 1 161.880 37500.0 2 162.880 25000.0 1 163.195 95833.3 4 163.440 54166.7 2 163.600 25000.0 1 166.420 12500.0 1 166.960 45833.3 2 171.200 108333.3 5 171.536 16666.7 1 172.640 16666.7 1 173.120 20833.3 1 173.333 45833.3 2 174.080 16666.7 1 174.400 16666.7 1 175.333 987500.0 43 175.760 45833.3 2 176.160 104166.7 5 176.376 104166.7 5 176.736 29166.7 1 177.040 16666.7 1 177.440 12500.0 1 177.707 33333.3 1 178.080 33333.3 1 179.440 16666.7 1 180.160 16666.7 1 182.000 16666.7 1 182.640 12500.0 1 183.040 33333.3 1 183.440 20833.3 1 184.560 29166.7 1 185.280 25000.0 1 185.520 25000.0 1 186.373 25000.0 1 186.880 16666.7 1 187.423 237500.0 10 188.415 70833.3 3 189.354 8562500.0 375 190.258 2041666.7 89 190.882 429166.7 19 191.093 154166.7 7 191.368 341666.7 15 192.054 387500.0 17 192.720 79166.7 3 192.880 79166.7 3 193.316 245833.3 11 193.540 58333.3 3 193.680 58333.3 3 193.893 129166.7 6 194.190 104166.7 5 194.800 25000.0 1 194.960 37500.0 2 195.216 62500.0 3 195.451 91666.7 4 195.840 25000.0 1 196.160 50000.0 2 196.400 33333.3 1 196.640 50000.0 2 196.896 179166.7 8 197.227 141666.7 6 197.650 20833.3 1 197.920 37500.0 2 198.080 66666.7 3 198.380 87500.0 4 198.720 16666.7 1 199.060 145833.3 6 199.600 75000.0 3 200.080 45833.3 2 200.560 120833.3 5 200.980 41666.7 2 201.280 54166.7 2 201.760 29166.7 1 203.200 20833.3 1 203.360 20833.3 1 204.547 29166.7 1 205.520 20833.3 1 206.160 20833.3 1 206.448 50000.0 2 206.640 16666.7 1 206.880 16666.7 1 207.447 258333.3 11 208.060 12500.0 1 209.120 25000.0 1 209.280 50000.0 2 209.520 29166.7 1 213.200 12500.0 1 214.720 16666.7 1 215.360 16666.7 1 216.400 12500.0 1 217.385 508333.3 22 218.320 12500.0 1 218.620 20833.3 1 219.265 66666.7 3 219.520 16666.7 1 219.680 12500.0 1 220.000 12500.0 1 220.880 12500.0 1 221.360 45833.3 2 221.573 41666.7 2 221.840 12500.0 1 222.320 12500.0 1 223.360 25000.0 1 229.280 12500.0 1 229.520 25000.0 1 231.360 20833.3 1 231.520 33333.3 1 232.160 12500.0 1 233.414 879166.7 39 233.840 12500.0 1 234.320 62500.0 3 234.720 16666.7 1 235.368 891666.7 39 235.987 25000.0 1 236.160 16666.7 1 236.640 29166.7 1 237.120 12500.0 1 237.360 16666.7 1 237.840 16666.7 1 243.200 33333.3 1 243.600 20833.3 1 253.520 20833.3 1 269.320 37500.0 2 269.600 45833.3 2 270.710 262500.0 12 271.426 22791666.7 999 272.063 4100000.0 180 272.400 2887500.0 127 272.698 1750000.0 77 273.269 950000.0 42 273.577 529166.7 23 273.809 291666.7 13 274.045 333333.3 15 274.240 154166.7 7 274.400 154166.7 7 274.929 141666.7 6 275.396 75000.0 3 275.616 33333.3 1 275.900 12500.0 1 276.510 29166.7 1 277.040 16666.7 1 277.680 29166.7 1 279.680 25000.0 1 280.080 12500.0 1 281.387 29166.7 1 281.653 20833.3 1 282.800 20833.3 1 283.440 12500.0 1 283.693 20833.3 1 284.000 16666.7 1 284.320 25000.0 1 284.853 16666.7 1 285.200 25000.0 1 286.023 133333.3 6 286.382 20833.3 1 286.640 33333.3 1 286.800 62500.0 3 287.040 41666.7 2 287.280 50000.0 2 287.440 16666.7 1 287.680 41666.7 2 287.984 133333.3 6 288.320 37500.0 2 288.704 83333.3 4 288.960 95833.3 4 289.370 641666.7 28 290.090 41666.7 2 290.400 12500.0 1 297.200 37500.0 2 297.367 79166.7 3 314.663 29166.7 1 315.324 17100000.0 750 315.991 554166.7 24 316.320 291666.7 13 316.657 450000.0 20 316.915 195833.3 9 317.200 50000.0 2 317.520 37500.0 2 317.940 33333.3 1 333.151 18345833.3 804 334.000 41666.7 2 334.320 25000.0 1 334.620 12500.0 1 334.880 12500.0 1 335.227 16666.7 1 351.109 966666.7 42 //