ACCESSION: MSBNK-Athens_Univ-AU223901
RECORD_TITLE: Flucytosine (5-FC); LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2239

CH$NAME: Flucytosine (5-FC)
CH$NAME: 5-Fluorocytosine
CH$NAME: 6-amino-5-fluoro-1H-pyrimidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₄FN₃O
CH$EXACT_MASS: 129.0338400
CH$SMILES: FC=1\C=N/C(=O)NC=1N
CH$IUPAC: InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
CH$LINK: CAS 2022-85-7
CH$LINK: CHEBI 5100
CH$LINK: KEGG D00323
CH$LINK: PUBCHEM CID:3366
CH$LINK: INCHIKEY XRECTZIEBJDKEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3249
CH$LINK: COMPTOX DTXSID3023059

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 130.0411
MS$FOCUSED_ION: PRECURSOR_M/Z 130.0411
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-001i-0900000000-a228aa7f5ecaf516455f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0136 C4H2FN2O+ 1 113.0146 -8.66
  130.0407 C4H5FN3O+ 1 130.0411 -3.03
  131.0444 C3[13]CH5FN3O+ 1 131.045 -4.8
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  113.0136 300 12
  130.0407 23624 999
  131.0444 1572 66
//