ACCESSION: MSBNK-Eawag-EQ312105
RECORD_TITLE: Flucytosine (5-FC); LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3121

CH$NAME: Flucytosine (5-FC)
CH$NAME: 6-Amino-5-fluoro-2(1H)-pyrimidinone
CH$NAME: 6-amino-5-fluoro-1H-pyrimidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₄FN₃O
CH$EXACT_MASS: 129.03384
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: KEGG D00323
CH$LINK: PUBCHEM CID:3366
CH$LINK: INCHIKEY XRECTZIEBJDKEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3249
CH$LINK: COMPTOX DTXSID3023059

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
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 0.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 130.0412
MS$FOCUSED_ION: PRECURSOR_M/Z 130.0411
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 1.9.6

PK$SPLASH: splash10-01q9-3900000000-42649a5ceee8a4619fc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0089 C2HFN+ 1 58.0088 2.35
  60.0245 C2H3FN+ 1 60.0244 0.94
  85.0196 C3H2FN2+ 1 85.0197 -0.15
  87.0354 C3H4FN2+ 1 87.0353 0.66
  112.0307 C4H3FN3+ 1 112.0306 1.14
  113.0146 C4H2FN2O+ 1 113.0146 0.47
  130.0413 C4H5FN3O+ 1 130.0411 1.1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.0089 420858.7 140
  60.0245 108590.6 36
  85.0196 332920.3 110
  87.0354 858253.4 285
  112.0307 140640 46
  113.0146 1580856.8 526
  130.0413 3001194.9 999
//