MassBank Record: EA264907



 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA264907
RECORD_TITLE: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 2649

CH$NAME: 2',2'-Difluoro-2'-deoxyuridine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H10F2N2O5 CH$EXACT_MASS: 264.0558 CH$SMILES: O=C/1NC(=O)N(\C=C\1)[C@@H]2O[C@@H]([C@@H](O)C2(F)F)CO CH$IUPAC: InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1 CH$LINK: CAS 114248-23-6 CH$LINK: PUBCHEM CID:9871558 CH$LINK: INCHIKEY FIRDBEQIJQERSE-QPPQHZFASA-N CH$LINK: CHEMSPIDER 8047247
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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 1.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 162.9915 MS$FOCUSED_ION: PRECURSOR_M/Z 265.0631 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: splash10-03ka-9400000000-0af14d7c97310cf5fc91 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.029 C3H4F+ 1 59.0292 -1.94 70.0287 C3H4NO+ 1 70.0287 -0.29 79.0355 C3H5F2+ 1 79.0354 0.97 87.0242 C4H4FO+ 1 87.0241 1.27 95.0242 C4H3N2O+ 1 95.024 2.53 96.0079 C4H2NO2+ 1 96.008 -0.78 113.0345 C4H5N2O2+ 1 113.0346 -0.92 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.029 16363.3 260 70.0287 48780.3 775 79.0355 3619 57 87.0242 8977.5 142 95.0242 5416.4 86 96.0079 43655.5 694 113.0345 62815.2 999 //