MassBank Record: UT000341



 PGD2; LC-ESI-QIT; MS2; CE:55 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000341
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:55 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 55 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$SPLASH: splash10-00di-0920000000-5f7db7776dd0364029d7 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 92.960 8333.3 24 95.040 20833.3 59 106.907 29166.7 82 107.120 12500.0 35 108.960 20833.3 59 118.960 20833.3 59 119.120 41666.7 118 120.880 79166.7 223 121.065 354166.7 999 123.040 41666.7 118 130.000 12500.0 35 131.040 8333.3 24 133.040 29166.7 82 134.960 79166.7 223 142.960 12500.0 35 143.200 12500.0 35 145.063 283333.3 799 146.160 8333.3 24 147.120 41666.7 118 149.200 8333.3 24 156.960 12500.0 35 158.000 25000.0 71 158.960 41666.7 118 159.280 16666.7 47 160.080 12500.0 35 161.110 166666.7 470 169.040 8333.3 24 171.088 116666.7 329 173.091 116666.7 329 174.960 8333.3 24 177.120 12500.0 35 185.080 66666.7 188 187.006 100000.0 282 189.094 220833.3 623 191.120 8333.3 24 199.120 25000.0 71 203.120 312500.0 881 205.040 12500.0 35 205.200 8333.3 24 213.040 25000.0 71 214.880 8333.3 24 215.120 8333.3 24 226.960 8333.3 24 241.153 54166.7 153 243.040 12500.0 35 243.280 12500.0 35 267.120 8333.3 24 271.120 16666.7 47 //