MassBank Record: AU200205



 2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU200205
RECORD_TITLE: 2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2002

CH$NAME: 2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin CH$NAME: 2`,3`-Di-O-acetyl-5`-deoxy-5-fluoro-D-cytidine CH$NAME: [4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H16FN3O6 CH$EXACT_MASS: 329.1023135 CH$SMILES: CC1OC(C(OC(C)=O)C1OC(C)=O)N1C=C(F)C(N)=NC1=O CH$IUPAC: InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20) CH$LINK: CAS 161599-46-8 CH$LINK: PUBCHEM CID:19002620 CH$LINK: INCHIKEY NWJBWNIUGNXJGO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 14198632
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 264.1958 MS$FOCUSED_ION: PRECURSOR_M/Z 330.1096 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-001i-0900000000-61e98da9d7f8b851f597 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 130.0397 C7H4N3+ 5 130.04 -1.91 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 130.0397 1260 999 //

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