MassBank Record: MSJ00053



 PGE2; LC-ESI-QQ; MS2; Negative; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00053
RECORD_TITLE: PGE2; LC-ESI-QQ; MS2; Negative; [M-H]-
DATE: 2017.07.13 (2016.11.23)
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 CAY14010, (Lot 0410966-34)
COMMENT: Diagnostic ions: 351.8, 333.1, 271.1, 188.9

CH$NAME: PGE2 CH$NAME: Prostaglandin E2 CH$NAME: 9-Dehydro-prostaglrandin F2alpha CH$NAME: 9-Oxo-11alpha,15S-dihydroxy-5Z,13E-prostadienoic acid CH$COMPOUND_CLASS: Natural Product; Lipid CH$FORMULA: C20H32O5 CH$EXACT_MASS: 352.22497 CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 CH$LINK: CAS 363-24-6 CH$LINK: CAYMAN 14010 CH$LINK: CHEBI 15551 CH$LINK: KEGG C00584 CH$LINK: LIPIDBANK XPR1401 CH$LINK: NIKKAJI J9.243F CH$LINK: PUBCHEM CID:5280360 CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N CH$LINK: COMPTOX DTXSID4022947
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 3.4 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 351.2177 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0294000000-9d89acbe9e631d718a4b PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 67.6 2965 7 109.1 4723 11 113.1 5169 13 135.2 2678 7 163.3 5645 14 171.1 3461 8 172.7 3150 8 174.7 20759 50 175.4 4540 11 185.3 3531 9 186.8 1918 5 188.9 84716 206 189.5 26001 63 190.9 2728 7 203.1 3577 9 204.2 3122 8 206.3 5940 14 207.1 5525 13 209 2332 6 217 13267 32 220.9 2207 5 229.1 2983 7 231 3128 8 233 15699 38 233.5 2839 7 235.1 21731 53 242.7 2092 5 270.5 10942 27 271.1 411266 999 297.2 4180 10 314.3 3843 9 315.2 112618 274 333.1 140875 342 351.2 5472 13 //

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