MassBank Record: UT000339



 PGD2; LC-ESI-QIT; MS2; CE:45 V; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: UT000339
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:45 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 45 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$SPLASH: splash10-000i-0960000000-982ce65a71003d3086b1 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 106.880 12500.0 13 121.093 108333.3 114 135.040 8333.3 9 145.040 20833.3 22 146.160 12500.0 13 147.080 20833.3 22 158.080 25000.0 26 159.200 12500.0 13 160.000 8333.3 9 161.108 112500.0 119 165.040 8333.3 9 169.120 8333.3 9 171.120 33333.3 35 172.960 54166.7 57 173.120 25000.0 26 185.120 33333.3 35 186.000 12500.0 13 187.137 108333.3 114 188.720 8333.3 9 189.100 945833.3 999 191.040 50000.0 53 199.360 16666.7 18 203.127 508333.3 537 205.200 20833.3 22 215.130 83333.3 88 217.040 20833.3 22 217.200 25000.0 26 229.120 41666.7 44 231.120 12500.0 13 240.960 29166.7 31 243.160 45833.3 48 255.200 8333.3 9 271.151 366666.7 387 //