MassBank Record: AU200202

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2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU200202
RECORD_TITLE: 2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 264.1955 MS$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$SPLASH: splash10-0udi-0190000000-a8a14fe6d1183021a0c6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 130.0399 C7H4N3+ 5 130.04 -0.3 141.0537 C7H9O3+ 1 141.0546 -6.3 142.0564 C6[13]CH9O3+ 1 142.058 -11.26 201.0753 C9H13O5+ 7 201.0757 -2 202.0781 C8[13]CH13O5+ 1 202.0792 -5.44 203.0791 C7[13]C2H13O5+ 1 203.0808 -8.37 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 130.0399 1468 29 141.0537 7580 151 142.0564 980 19 201.0753 49940 999 202.0781 5320 106 203.0791 644 12 //