MassBank Record: UT000351



 PGE2; LC-ESI-QIT; MS2; CE:60 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000351
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:60 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 60 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$SPLASH: splash10-05fs-0900000000-573b0c5a4593210b387a PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 56.560 16666.7 58 91.120 8333.3 29 92.840 16666.7 58 93.070 20833.3 72 95.040 41666.7 145 96.960 12500.0 43 97.120 16666.7 58 106.400 8333.3 29 106.880 58333.3 203 107.124 120833.3 420 108.320 8333.3 29 109.040 112500.0 391 113.120 62500.0 217 119.040 91666.7 319 121.019 212500.0 738 123.280 12500.0 43 131.040 50000.0 174 133.040 50000.0 174 135.080 75000.0 261 140.960 25000.0 87 143.060 62500.0 217 145.078 287500.0 999 147.040 45833.3 159 149.040 8333.3 29 156.000 12500.0 43 157.067 166666.7 579 159.040 95833.3 333 161.067 225000.0 782 161.360 8333.3 29 163.120 16666.7 58 169.150 20833.3 72 171.102 175000.0 608 173.045 112500.0 391 175.136 54166.7 188 183.040 25000.0 87 184.160 12500.0 43 185.029 70833.3 246 187.040 58333.3 203 187.200 104166.7 362 189.068 116666.7 405 199.093 54166.7 188 203.120 12500.0 43 204.000 16666.7 58 204.400 16666.7 58 205.200 8333.3 29 213.069 66666.7 232 217.040 41666.7 145 229.120 8333.3 29 239.200 8333.3 29 241.040 12500.0 43 241.200 20833.3 72 243.200 8333.3 29 252.960 16666.7 58 //