MassBank Record: UT000338



 PGD2; LC-ESI-QIT; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000338
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:40 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 40 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$SPLASH: splash10-0079-0980000000-a0d1eacded9a909d2d07 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 95.040 25000.0 10 106.960 12500.0 5 109.200 25000.0 10 118.960 8333.3 3 121.065 116666.7 47 123.060 12500.0 5 133.040 16666.7 7 134.800 8333.3 3 142.880 8333.3 3 144.960 37500.0 15 145.100 62500.0 25 147.040 20833.3 8 147.360 8333.3 3 151.040 16666.7 7 158.000 37500.0 15 159.040 45833.3 18 159.180 12500.0 5 160.800 12500.0 5 161.130 125000.0 50 161.520 16666.7 7 171.080 87500.0 35 171.280 12500.0 5 173.030 120833.3 48 175.120 16666.7 7 185.040 25000.0 10 187.088 333333.3 134 189.097 2491666.7 999 189.760 25000.0 10 191.200 20833.3 8 200.080 12500.0 5 201.120 20833.3 8 202.800 12500.0 5 203.089 850000.0 341 205.040 16666.7 7 205.200 20833.3 8 213.120 45833.3 18 215.071 83333.3 33 217.046 108333.3 43 228.080 16666.7 7 229.125 116666.7 47 231.022 25000.0 10 233.040 20833.3 8 235.200 8333.3 3 241.040 37500.0 15 241.280 16666.7 7 243.156 120833.3 48 253.200 8333.3 3 269.128 50000.0 20 271.145 2012500.0 807 289.053 20833.3 8 297.068 95833.3 38 315.120 8333.3 3 //