MassBank Record: UT000340



 PGD2; LC-ESI-QIT; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000340
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:50 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 50 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$SPLASH: splash10-0079-0930000000-15446e0930a7e4e23eff PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 93.200 8333.3 16 106.000 12500.0 25 106.240 8333.3 16 107.040 16666.7 33 119.120 8333.3 16 119.520 12500.0 25 121.120 233333.3 459 130.960 16666.7 33 133.040 12500.0 25 135.160 12500.0 25 145.055 116666.7 229 147.020 70833.3 139 147.200 29166.7 57 156.960 12500.0 25 157.920 20833.3 41 158.160 8333.3 16 159.040 141666.7 278 161.075 320833.3 631 163.200 16666.7 33 171.040 66666.7 131 171.280 29166.7 57 172.900 12500.0 25 173.120 50000.0 98 175.040 20833.3 41 185.120 37500.0 74 187.059 233333.3 459 189.120 508333.3 999 189.600 12500.0 25 191.040 33333.3 66 201.280 12500.0 25 203.131 333333.3 655 205.040 16666.7 33 212.960 16666.7 33 213.200 12500.0 25 215.070 41666.7 82 217.200 25000.0 49 229.136 41666.7 82 241.120 16666.7 33 243.040 37500.0 74 243.260 37500.0 74 269.200 8333.3 16 271.124 170833.3 336 297.013 25000.0 49 //