MassBank Record: UT000335



 PGD2; LC-ESI-QIT; MS2; CE:25 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000335
RECORD_TITLE: PGD2; 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$NAME: PGD2 CH$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 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$SPLASH: splash10-00dr-0592000000-3541be2f7c29b70b97a4 PK$NUM_PEAK: 121 PK$PEAK: m/z int. rel.int. 95.110 41666.7 1 106.933 20833.3 1 107.120 33333.3 1 121.095 145833.3 4 135.360 66666.7 2 147.040 20833.3 1 147.210 45833.3 1 149.040 33333.3 1 158.000 54166.7 2 158.160 95833.3 3 158.400 20833.3 1 159.200 54166.7 2 159.440 20833.3 1 160.240 20833.3 1 160.530 29166.7 1 161.308 254166.7 7 162.080 29166.7 1 165.520 20833.3 1 171.394 233333.3 7 173.120 20833.3 1 173.280 83333.3 2 175.170 183333.3 5 176.400 25000.0 1 177.200 20833.3 1 179.360 25000.0 1 186.613 29166.7 1 187.240 812500.0 23 187.810 20833.3 1 188.160 33333.3 1 188.437 75000.0 2 189.276 23716666.7 679 189.862 804166.7 23 190.191 2208333.3 63 190.973 2033333.3 58 191.733 508333.3 15 192.005 283333.3 8 192.333 437500.0 13 192.571 512500.0 15 192.975 250000.0 7 193.378 229166.7 7 193.680 45833.3 1 194.061 366666.7 10 194.560 62500.0 2 194.917 304166.7 9 195.817 116666.7 3 196.229 95833.3 3 196.960 41666.7 1 197.280 58333.3 2 197.668 54166.7 2 198.160 37500.0 1 198.490 83333.3 2 198.880 29166.7 1 199.168 91666.7 3 199.450 37500.0 1 199.816 108333.3 3 200.356 229166.7 7 201.120 87500.0 3 201.360 25000.0 1 202.560 25000.0 1 203.294 1100000.0 31 203.760 29166.7 1 204.053 79166.7 2 204.480 20833.3 1 205.360 54166.7 2 206.960 37500.0 1 207.251 154166.7 4 209.164 50000.0 1 213.360 29166.7 1 215.253 733333.3 21 215.760 33333.3 1 215.940 83333.3 2 216.184 41666.7 1 217.253 995833.3 29 217.760 37500.0 1 218.253 33333.3 1 218.743 25000.0 1 219.080 20833.3 1 221.200 20833.3 1 228.280 20833.3 1 229.225 112500.0 3 231.222 529166.7 15 233.231 9037500.0 259 233.876 275000.0 8 234.160 587500.0 17 234.573 216666.7 6 234.880 62500.0 2 235.280 258333.3 7 235.440 50000.0 1 235.712 25000.0 1 235.920 25000.0 1 236.200 37500.0 1 236.560 20833.3 1 237.040 25000.0 1 237.200 33333.3 1 241.360 20833.3 1 242.080 20833.3 1 243.257 350000.0 10 245.200 37500.0 1 245.360 25000.0 1 247.280 58333.3 2 251.200 112500.0 3 253.200 66666.7 2 255.040 25000.0 1 255.200 45833.3 1 269.040 25000.0 1 269.200 37500.0 1 269.360 45833.3 1 269.488 45833.3 1 270.560 37500.0 1 271.234 34891666.7 999 271.951 1141666.7 33 272.551 125000.0 4 272.800 41666.7 1 273.098 145833.3 4 273.520 58333.3 2 289.229 950000.0 27 297.236 975000.0 28 315.131 14941666.7 428 316.000 41666.7 1 333.121 2566666.7 73 351.153 383333.3 11 //