MassBank Record: EA286208



 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA286208
RECORD_TITLE: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2862

CH$NAME: 2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H16FN3O6 CH$EXACT_MASS: 329.1023 CH$SMILES: FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N CH$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)/t5-,9-,10-,12-/m1/s1 CH$LINK: CAS 161599-46-8 CH$LINK: PUBCHEM CID:11809635 CH$LINK: INCHIKEY NWJBWNIUGNXJGO-RPULLILYSA-N CH$LINK: CHEMSPIDER 9984300
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 201.0762 MS$FOCUSED_ION: PRECURSOR_M/Z 330.1096 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-9220000000-aaafedf9eec2f495b06b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 99.044 C5H7O2+ 2 99.0441 -0.77 130.0411 C4H5FN3O+ 2 130.0411 -0.36 141.0545 C2H8FN3O3+ 2 141.0544 0.28 201.0755 C4H12FN3O5+ 2 201.0756 -0.4 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 99.044 53627.2 999 130.0411 3896.5 72 141.0545 8884 165 201.0755 17433.1 324 //