MassBank Record: UT000350



 PGE2; LC-ESI-QIT; MS2; CE:55 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000350
RECORD_TITLE: PGE2; LC-ESI-QIT; MS2; CE:55 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 55 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$SPLASH: splash10-07br-0910000000-35e5bd204c947e2c4bcc PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 84.880 8333.3 39 94.880 20833.3 98 95.040 37500.0 176 106.000 37500.0 176 106.880 37500.0 176 107.120 79166.7 372 109.120 125000.0 588 112.880 16666.7 78 113.147 58333.3 274 118.960 100000.0 470 121.090 166666.7 784 123.040 8333.3 39 123.280 8333.3 39 131.069 58333.3 274 132.160 12500.0 59 133.040 29166.7 137 135.049 95833.3 451 143.120 20833.3 98 145.040 100000.0 470 145.200 41666.7 196 147.019 95833.3 451 156.053 29166.7 137 157.029 137500.0 646 158.160 16666.7 78 158.880 12500.0 59 159.120 104166.7 490 160.160 8333.3 39 160.800 8333.3 39 161.069 191666.7 901 161.280 37500.0 176 163.040 20833.3 98 170.995 83333.3 392 171.216 33333.3 157 173.114 83333.3 392 175.126 54166.7 255 183.053 25000.0 118 185.184 75000.0 353 187.043 183333.3 862 189.097 212500.0 999 190.960 29166.7 137 191.120 29166.7 137 198.960 20833.3 98 199.120 37500.0 176 203.040 29166.7 137 204.000 20833.3 98 213.050 137500.0 646 215.200 37500.0 176 217.084 104166.7 490 225.160 8333.3 39 229.080 16666.7 78 241.220 25000.0 118 243.160 33333.3 157 255.120 16666.7 78 271.040 12500.0 59 271.280 20833.3 98 297.040 20833.3 98 //