MassBank Record: UT000336



 PGD2; LC-ESI-QIT; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000336
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:30 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 30 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$SPLASH: splash10-00dr-0691000000-a08a3850e6fbf73fe539 PK$NUM_PEAK: 141 PK$PEAK: m/z int. rel.int. 95.120 25000.0 1 97.200 12500.0 1 108.960 58333.3 2 119.040 16666.7 1 121.040 233333.3 9 122.880 16666.7 1 123.200 16666.7 1 135.088 50000.0 2 145.176 58333.3 2 146.400 20833.3 1 147.179 158333.3 6 147.520 16666.7 1 149.200 29166.7 1 149.840 12500.0 1 158.164 220833.3 9 158.960 70833.3 3 159.360 25000.0 1 159.840 16666.7 1 160.080 25000.0 1 160.240 20833.3 1 161.257 500000.0 20 162.000 29166.7 1 162.320 16666.7 1 163.040 16666.7 1 163.400 25000.0 1 171.218 370833.3 15 171.760 12500.0 1 173.209 204166.7 8 174.104 75000.0 3 174.320 16666.7 1 174.800 25000.0 1 175.040 33333.3 1 175.269 95833.3 4 175.520 29166.7 1 177.280 16666.7 1 185.136 70833.3 3 185.680 12500.0 1 186.160 33333.3 1 186.320 12500.0 1 187.230 875000.0 35 187.760 20833.3 1 188.080 54166.7 2 188.250 29166.7 1 188.400 37500.0 2 188.671 70833.3 3 189.202 17629166.7 706 190.106 1475000.0 59 190.486 429166.7 17 191.226 729166.7 29 191.600 112500.0 5 192.025 204166.7 8 192.560 75000.0 3 192.807 145833.3 6 193.243 91666.7 4 194.000 37500.0 2 194.320 16666.7 1 194.520 16666.7 1 195.760 16666.7 1 196.800 16666.7 1 197.200 29166.7 1 197.680 16666.7 1 198.080 20833.3 1 198.280 12500.0 1 199.200 75000.0 3 199.440 16666.7 1 199.920 16666.7 1 200.360 20833.3 1 201.120 45833.3 2 201.280 29166.7 1 202.160 12500.0 1 203.198 1904166.7 76 203.600 66666.7 3 203.808 50000.0 2 204.178 33333.3 1 204.320 33333.3 1 204.560 54166.7 2 204.960 50000.0 2 205.187 162500.0 7 205.520 25000.0 1 206.240 29166.7 1 207.261 229166.7 9 208.320 16666.7 1 209.133 54166.7 2 209.440 16666.7 1 210.320 16666.7 1 213.056 87500.0 4 215.138 629166.7 25 215.600 29166.7 1 216.207 83333.3 3 217.201 1358333.3 54 218.640 29166.7 1 218.980 20833.3 1 220.240 16666.7 1 221.200 33333.3 1 223.200 12500.0 1 226.160 20833.3 1 227.040 29166.7 1 228.240 16666.7 1 229.233 275000.0 11 230.240 20833.3 1 231.152 470833.3 19 231.760 12500.0 1 232.560 12500.0 1 233.167 2629166.7 105 233.816 41666.7 2 234.080 62500.0 3 234.480 33333.3 1 234.700 12500.0 1 235.205 187500.0 8 235.520 20833.3 1 236.880 12500.0 1 241.053 83333.3 3 241.200 37500.0 2 241.540 12500.0 1 242.160 12500.0 1 243.236 379166.7 15 243.520 29166.7 1 243.920 20833.3 1 245.107 37500.0 2 245.280 12500.0 1 245.440 12500.0 1 247.040 12500.0 1 251.120 12500.0 1 253.133 150000.0 6 255.120 120833.3 5 256.320 20833.3 1 269.280 141666.7 6 271.166 24937500.0 999 272.160 25000.0 1 272.320 37500.0 2 272.480 37500.0 2 273.200 29166.7 1 273.360 37500.0 2 279.120 16666.7 1 289.175 445833.3 18 297.146 704166.7 28 307.280 20833.3 1 313.120 29166.7 1 315.125 3883333.3 156 333.112 516666.7 21 351.120 70833.3 3 //