MassBank Record: UT000337



 PGD2; LC-ESI-QIT; MS2; CE:35 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000337
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:35 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 35 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$SPLASH: splash10-00dr-0690000000-fef454d771f83be8e0b4 PK$NUM_PEAK: 85 PK$PEAK: m/z int. rel.int. 83.120 8333.3 1 94.720 12500.0 1 96.780 12500.0 1 106.000 8333.3 1 107.040 29166.7 3 109.040 20833.3 2 119.120 20833.3 2 121.033 137500.0 15 121.440 8333.3 1 123.040 29166.7 3 131.120 37500.0 4 135.063 29166.7 3 143.280 8333.3 1 145.133 20833.3 2 145.280 16666.7 2 147.187 25000.0 3 149.200 12500.0 1 153.040 12500.0 1 158.100 112500.0 12 159.040 33333.3 4 159.280 8333.3 1 160.160 12500.0 1 160.880 54166.7 6 161.094 300000.0 33 161.680 8333.3 1 163.093 20833.3 2 165.120 16666.7 2 171.080 87500.0 9 171.760 8333.3 1 173.200 133333.3 14 174.000 16666.7 2 174.160 12500.0 1 175.120 50000.0 5 175.360 16666.7 2 177.140 20833.3 2 181.200 8333.3 1 185.170 37500.0 4 186.160 12500.0 1 187.116 462500.0 50 188.160 20833.3 2 189.139 7870833.3 854 190.048 70833.3 8 191.137 200000.0 22 193.253 41666.7 5 197.120 20833.3 2 199.200 33333.3 4 200.160 20833.3 2 202.880 145833.3 16 203.147 1400000.0 152 205.200 25000.0 3 207.200 25000.0 3 209.120 25000.0 3 212.960 16666.7 2 213.200 20833.3 2 214.160 8333.3 1 215.098 262500.0 28 217.133 483333.3 52 225.200 16666.7 2 228.320 20833.3 2 229.040 50000.0 5 229.200 62500.0 7 231.110 162500.0 18 233.086 366666.7 40 234.240 8333.3 1 235.120 58333.3 6 241.120 66666.7 7 243.149 462500.0 50 243.760 25000.0 3 245.200 8333.3 1 253.126 75000.0 8 253.360 12500.0 1 254.880 8333.3 1 255.120 108333.3 12 256.240 8333.3 1 269.227 125000.0 14 270.720 25000.0 3 271.167 9212500.0 999 272.000 25000.0 3 273.120 20833.3 2 283.200 37500.0 4 289.113 150000.0 16 296.800 8333.3 1 297.120 416666.7 45 315.148 437500.0 47 333.120 41666.7 5 //