MassBank Record: UT000334



 PGD2; LC-ESI-QIT; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000334
RECORD_TITLE: PGD2; 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$NAME: PGD2 CH$NAME: 7-[5S-hydroxy-2R-(3S-hydroxy-1E-octenyl)-3-oxocyclopentan-1R-yl]-5Z-heptenoic acid CH$NAME: (5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dien-1-oic acid CH$NAME: (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate CH$NAME: Prostaglandin D2 CH$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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 CH$LINK: CAS 41598-07-6 CH$LINK: CAYMAN 12010 CH$LINK: CHEBI 15555 CH$LINK: KEGG C00696 CH$LINK: LIPIDBANK XPR1301 CH$LINK: NIKKAJI J16.416J CH$LINK: PUBCHEM 3964
AC$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$SPLASH: splash10-00yr-0494000000-65af63dd6c30ad10793d PK$NUM_PEAK: 112 PK$PEAK: m/z int. rel.int. 95.040 12500.0 1 135.120 16666.7 1 147.383 25000.0 1 161.120 25000.0 1 161.360 29166.7 2 161.600 12500.0 1 163.100 16666.7 1 171.352 104166.7 5 172.780 16666.7 1 173.120 16666.7 1 173.600 25000.0 1 174.080 16666.7 1 175.347 29166.7 2 185.200 20833.3 1 186.480 16666.7 1 187.260 141666.7 7 188.240 41666.7 2 188.537 212500.0 11 188.785 662500.0 35 189.301 11400000.0 595 190.134 2250000.0 117 190.712 1058333.3 55 191.213 404166.7 21 191.587 512500.0 27 191.920 300000.0 16 192.395 229166.7 12 192.560 104166.7 5 192.800 25000.0 1 193.212 258333.3 13 193.600 37500.0 2 193.860 154166.7 8 194.320 37500.0 2 194.578 45833.3 2 194.808 170833.3 9 194.960 100000.0 5 195.200 33333.3 2 195.634 137500.0 7 196.057 45833.3 2 196.320 20833.3 1 196.823 104166.7 5 197.360 33333.3 2 197.712 58333.3 3 198.246 108333.3 6 198.713 66666.7 3 199.113 116666.7 6 199.360 16666.7 1 199.680 20833.3 1 200.000 45833.3 2 200.320 50000.0 3 200.480 20833.3 1 200.829 70833.3 4 201.200 54166.7 3 201.440 12500.0 1 201.680 12500.0 1 201.920 16666.7 1 203.299 129166.7 7 204.480 16666.7 1 207.210 58333.3 3 215.140 158333.3 8 215.520 20833.3 1 216.480 12500.0 1 217.327 279166.7 15 217.760 12500.0 1 230.800 12500.0 1 231.289 166666.7 9 231.920 25000.0 1 232.240 12500.0 1 232.747 33333.3 2 233.272 7750000.0 404 233.881 370833.3 19 234.224 583333.3 30 234.720 58333.3 3 234.880 108333.3 6 235.234 183333.3 10 235.440 50000.0 3 235.600 16666.7 1 235.920 33333.3 2 236.080 33333.3 2 236.400 37500.0 2 236.560 16666.7 1 236.740 12500.0 1 238.160 12500.0 1 238.620 12500.0 1 240.560 12500.0 1 240.800 20833.3 1 241.520 12500.0 1 241.703 54166.7 3 242.640 12500.0 1 243.350 50000.0 3 245.480 16666.7 1 251.040 25000.0 1 251.376 54166.7 3 269.440 16666.7 1 271.314 19145833.3 999 271.929 2679166.7 140 272.324 1470833.3 77 272.805 616666.7 32 273.040 175000.0 9 273.193 237500.0 12 273.360 58333.3 3 273.659 258333.3 13 274.240 33333.3 2 274.800 20833.3 1 287.200 16666.7 1 289.276 345833.3 18 297.280 75000.0 4 297.680 12500.0 1 315.143 14237500.0 743 315.920 66666.7 3 316.288 41666.7 2 333.126 3337500.0 174 351.135 358333.3 19 //