MassBank Record: EA256663



 5-Fluorouracil; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA256663
RECORD_TITLE: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE: 90%; 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 2566

CH$NAME: 5-Fluorouracil CH$NAME: 5-fluoranyl-1H-pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H3FN2O2 CH$EXACT_MASS: 130.0179 CH$SMILES: FC1=CNC(=O)NC1=O CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: CHEBI 46345 CH$LINK: KEGG C07649 CH$LINK: PUBCHEM CID:3385 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3268
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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$CHROMATOGRAPHY: RETENTION_TIME 1.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 129.0114 MS$FOCUSED_ION: PRECURSOR_M/Z 129.0106 MS$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$SPLASH: splash10-0a4i-9000000000-f3e71a41b6d4417d33fd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.9939 C2FO- 1 58.9939 0.06 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 58.9939 2709.7 999 //