MassBank Record: UT000342



 PGD2; LC-ESI-QIT; MS2; CE:60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000342
RECORD_TITLE: PGD2; LC-ESI-QIT; MS2; CE:60 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 60 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$SPLASH: splash10-00dj-0900000000-88efef42e905aa15039f PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 81.040 8333.3 20 91.200 12500.0 29 93.040 12500.0 29 94.987 20833.3 49 95.200 29166.7 69 104.720 20833.3 49 106.160 8333.3 20 107.100 83333.3 196 109.093 29166.7 69 117.120 20833.3 49 119.040 62500.0 147 119.280 16666.7 39 121.017 425000.0 999 123.120 12500.0 29 131.040 8333.3 20 132.960 25000.0 59 143.050 29166.7 69 145.045 320833.3 754 145.360 8333.3 20 146.080 16666.7 39 146.900 12500.0 29 147.175 112500.0 264 149.040 25000.0 59 157.200 33333.3 78 158.080 16666.7 39 159.032 191666.7 451 161.141 208333.3 490 168.080 8333.3 20 169.060 41666.7 98 171.120 183333.3 431 173.064 108333.3 255 181.120 12500.0 29 184.933 54166.7 127 185.160 16666.7 39 187.098 141666.7 333 189.144 133333.3 313 199.070 45833.3 108 202.960 25000.0 59 203.120 50000.0 118 211.040 20833.3 49 213.067 25000.0 59 215.040 25000.0 59 217.120 20833.3 49 224.960 8333.3 20 227.120 16666.7 39 241.200 8333.3 20 243.200 20833.3 49 269.280 8333.3 20 //