ACCESSION: MSBNK-Eawag-EA264903
RECORD_TITLE: 2',2'-Difluoro-2'-deoxyuridine; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX DTXSID50891460

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03di-0900000000-00f3723d01af6bc0c077
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0292 C3H4F+ 1 59.0292 1.44
  87.0241 C4H4FO+ 1 87.0241 -0.22
  107.0302 C4H5F2O+ 1 107.0303 -0.73
  113.0346 C4H5N2O2+ 1 113.0346 0.5
  135.0253 C5H5F2O2+ 1 135.0252 0.58
  162.9939 C7FN2O2+ 1 162.9938 0.42
  265.0625 C9H11F2N2O5+ 1 265.0631 -2.09
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0292 4948.5 14
  87.0241 20989.2 59
  107.0302 9606.5 27
  113.0346 351919.5 999
  135.0253 6557.5 18
  162.9939 2718.6 7
  265.0625 34567.7 98
//