ACCESSION: MSBNK-Eawag-EQ312152
RECORD_TITLE: Flucytosine (5-FC); LC-ESI-QFT; MS2; CE: 30; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 116.9288
MS$FOCUSED_ION: PRECURSOR_M/Z 128.0266
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$SPLASH: splash10-002r-9400000000-a4e7dd3c4c886861c0ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0098 C2HFN- 1 58.0099 -1.05
  64.0066 C3N2- 1 64.0067 -0.88
  65.0145 C3HN2- 1 65.0145 -0.64
  85.0207 C3H2FN2- 1 85.0207 -0.7
  128.0265 C4H3FN3O- 1 128.0266 -0.11
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.0098 41386.2 34
  64.0066 2545 2
  65.0145 9861.6 8
  85.0207 1187797.1 999
  128.0265 653879.7 549
//