MassBank Record: MSJ00045



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

ACCESSION: MSJ00045
RECORD_TITLE: PGD2; LC-ESI-QQ; MS2; [M-H]-; Negative
DATE: 2017.07.13 (2016.11.04)
AUTHORS: , Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
LICENSE: CC BY
COPYRIGHT: Kie Kasuga, Takahiro Suga, Nariyasu Mano (Tohoku University, Tohoku University Hospital)
COMMENT: Chemical was purchased from CAY 12010, (Lot 0436713-1)
COMMENT: Diagnostic ions: 351.1, 333.0, 271.3, 233.1, 189.1

CH$NAME: PGD2 CH$NAME: Prostaglandin D2 CH$NAME: 11-dehydro-prostaglandin F2alpha CH$NAME: 11-oxo-9alpha,15S-dohydroxy-5Z,13E-prostadienoic acid CH$COMPOUND_CLASS: Natural Product; Lipid CH$FORMULA: C20H32O5 CH$EXACT_MASS: 352.22498 CH$SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O 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 CID:448457 CH$LINK: INCHIKEY BHMBVRSPMRCCGG-OUTUXVNYSA-N CH$LINK: COMPTOX DTXSID30897162
AC$INSTRUMENT: TSQ Vantage, Thermo Scientific coupled to Nexera, Shimadzu AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME Inertsil ODS-3, (C18, 2.1mm i.d. x 100mm, 2 microm) with Inertsil ODS-3 (3 mm i.d. x 10 mm, 5 microm) AC$CHROMATOGRAPHY: FLOW_GRADIENT 0-7 min: 50% B, 7 -12 min: 50% to 100 % B, 12-17 min: 100% B, 17-20 min: 50% B AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.99 min AC$CHROMATOGRAPHY: SOLVENT A) Water/Acetic acid (100/0.1, v/v) B) Acetonitrile/Acetic acid (100/0.1, v/v)
MS$FOCUSED_ION: PRECURSOR_M/Z 351.21770 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00y0-0493000000-654476042b0ee0709ced PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 81.4 2254 6 120.8 1889 5 135.0 1924 5 147.0 2188 6 157.8 2215 6 158.4 1723 5 160.0 3792 10 160.8 3961 11 175.1 2327 6 186.5 2913 8 187.4 3940 11 188.3 6305 17 189.1 286430 783 203.2 13864 38 207.1 1995 5 215.0 4657 13 217.1 9117 25 231.1 5976 16 232.3 1944 5 233.1 153008 418 235.1 4264 12 243.5 1842 5 251.1 6502 18 270.1 4838 13 271.3 365464 999 289.1 6514 18 296.8 6210 17 315.0 202685 554 333.0 32073 88 351.1 6093 17 //

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