MassBank Record: EA256612



 5-Fluorouracil; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA256612
RECORD_TITLE: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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 132.9578 MS$FOCUSED_ION: PRECURSOR_M/Z 131.0251 MS$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$SPLASH: splash10-03di-2900000000-09de643cc91751ca7a60 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0087 C2HFN+ 1 58.0088 -1.1 60.0243 C2H3FN+ 1 60.0244 -1.73 88.0192 C3H3FNO+ 1 88.0193 -1 113.0145 C4H2FN2O+ 1 113.0146 -0.95 113.9985 C4HFNO2+ 1 113.9986 -1.08 131.025 C4H4FN2O2+ 1 131.0251 -0.93 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 58.0087 32047.5 46 60.0243 3241.7 4 84.9596 190983.051 279 88.0192 33509.7 49 113.0145 9997 14 113.9985 683127.2 999 131.025 121530.4 177 //