MassBank Record: UT000344



 PGE2; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000344
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:25 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 25 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$SPLASH: splash10-00di-0495000000-78584a9b664c5155b473 PK$NUM_PEAK: 179 PK$PEAK: m/z int. rel.int. 94.960 70833.3 2 95.120 37500.0 1 107.104 33333.3 1 109.098 454166.7 10 111.120 25000.0 1 112.960 166666.7 4 121.114 112500.0 2 131.200 25000.0 1 135.220 195833.3 4 137.227 29166.7 1 147.120 54166.7 1 147.360 29166.7 1 153.360 37500.0 1 157.040 33333.3 1 157.385 112500.0 2 158.320 66666.7 1 159.137 62500.0 1 159.445 300000.0 6 161.242 316666.7 7 161.520 116666.7 3 161.920 25000.0 1 162.230 29166.7 1 162.560 50000.0 1 162.720 29166.7 1 162.880 37500.0 1 163.371 725000.0 16 164.178 175000.0 4 164.480 41666.7 1 165.189 79166.7 2 165.440 29166.7 1 166.160 25000.0 1 170.960 29166.7 1 171.285 283333.3 6 171.520 37500.0 1 171.840 45833.3 1 172.493 25000.0 1 173.317 579166.7 12 174.030 37500.0 1 174.240 79166.7 2 175.307 3629166.7 78 175.840 125000.0 3 176.160 175000.0 4 176.425 312500.0 7 177.057 537500.0 12 178.573 108333.3 2 179.040 33333.3 1 179.216 33333.3 1 179.520 37500.0 1 179.840 25000.0 1 180.160 45833.3 1 180.480 25000.0 1 180.787 33333.3 1 181.040 29166.7 1 181.360 50000.0 1 181.760 62500.0 1 182.320 29166.7 1 182.560 29166.7 1 182.960 25000.0 1 183.225 83333.3 2 183.512 79166.7 2 184.240 29166.7 1 184.720 25000.0 1 185.384 350000.0 8 185.947 29166.7 1 186.248 37500.0 1 186.720 41666.7 1 187.208 1058333.3 23 188.400 225000.0 5 189.328 17350000.0 373 189.931 679166.7 15 190.364 2120833.3 46 191.232 2245833.3 48 192.038 379166.7 8 192.480 187500.0 4 192.686 329166.7 7 193.035 195833.3 4 193.302 266666.7 6 193.595 62500.0 1 193.872 329166.7 7 194.296 120833.3 3 194.620 216666.7 5 195.305 404166.7 9 195.840 45833.3 1 196.120 112500.0 2 196.400 62500.0 1 196.560 108333.3 2 196.800 58333.3 1 197.125 204166.7 4 197.440 87500.0 2 197.966 154166.7 3 198.645 250000.0 5 199.048 83333.3 2 199.200 108333.3 2 199.464 129166.7 3 200.080 108333.3 2 200.592 212500.0 5 200.960 41666.7 1 201.200 87500.0 2 201.360 58333.3 1 201.555 37500.0 1 202.800 25000.0 1 202.960 41666.7 1 203.211 383333.3 8 204.392 591666.7 13 204.920 41666.7 1 205.200 54166.7 1 205.440 25000.0 1 206.326 541666.7 12 207.299 979166.7 21 208.410 83333.3 2 209.235 625000.0 13 210.267 62500.0 1 213.240 79166.7 2 215.200 141666.7 3 215.507 41666.7 1 216.440 58333.3 1 216.825 45833.3 1 217.374 2237500.0 48 218.000 100000.0 2 218.255 316666.7 7 219.102 45833.3 1 219.411 125000.0 3 219.840 50000.0 1 221.290 420833.3 9 223.190 104166.7 2 229.286 262500.0 6 229.440 116666.7 3 230.240 70833.3 2 230.480 33333.3 1 231.248 304166.7 7 231.920 41666.7 1 232.053 41666.7 1 233.286 1241666.7 27 234.248 62500.0 1 234.560 37500.0 1 234.829 108333.3 2 235.344 3029166.7 65 235.924 175000.0 4 236.352 329166.7 7 237.120 54166.7 1 237.617 79166.7 2 238.000 33333.3 1 238.800 25000.0 1 239.280 62500.0 1 239.528 37500.0 1 240.000 29166.7 1 243.454 445833.3 10 244.880 29166.7 1 245.680 29166.7 1 251.120 50000.0 1 253.379 395833.3 9 253.760 25000.0 1 255.445 141666.7 3 264.440 29166.7 1 269.447 341666.7 7 271.336 46462500.0 999 271.941 7800000.0 168 272.261 5633333.3 121 272.567 3012500.0 65 273.140 1370833.3 29 274.083 287500.0 6 274.480 54166.7 1 275.148 129166.7 3 276.400 62500.0 1 279.040 58333.3 1 287.128 62500.0 1 289.270 1458333.3 31 291.280 108333.3 2 297.257 841666.7 18 298.000 29166.7 1 298.606 45833.3 1 315.237 22954166.7 494 315.957 320833.3 7 316.305 204166.7 4 316.640 208333.3 4 333.132 24950000.0 536 334.027 70833.3 2 334.360 29166.7 1 351.113 254166.7 5 //