ACCESSION: MSBNK-Eawag-EA256611
RECORD_TITLE: 5-Fluorouracil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 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$LINK: CHEMSPIDER 3268
CH$LINK: COMPTOX DTXSID2020634

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01q9-3900000000-50eaff02ec3eceb8cb1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0087 C2HFN+ 1 58.0088 -1.61
  60.0244 C2H3FN+ 1 60.0244 0.44
  88.0192 C3H3FNO+ 1 88.0193 -0.78
  113.0144 C4H2FN2O+ 1 113.0146 -1.48
  113.9985 C4HFNO2+ 1 113.9986 -1.08
  131.025 C4H4FN2O2+ 1 131.0251 -1.16
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.0087 14043.5 25
  60.0244 2356.1 4
  84.9596 288971.3812 522
  88.0192 29497.9 53
  113.0144 5368.6 9
  113.9985 552637.9 999
  131.025 362975.3 656
//