ACCESSION: MSBNK-Eawag-EQ00312108
RECORD_TITLE: 5-Fluorocytosine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3121

CH$NAME: 5-Fluorocytosine
CH$NAME: Flucytosine
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$SMILES: C1=NC(=O)NC(=C1F)N
CH$IUPAC: InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
CH$LINK: CHEBI 5100
CH$LINK: PUBCHEM CID:3366
CH$LINK: INCHIKEY XRECTZIEBJDKEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3249

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-154
AC$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 0.909 min

MS$FOCUSED_ION: BASE_PEAK 130.041
MS$FOCUSED_ION: PRECURSOR_M/Z 130.0411
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-0a4i-9000000000-a240ded124f505862804
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0182 C2H2N+ 1 40.0182 -0.58
  43.029 CH3N2+ 1 43.0291 -2.17
  44.013 CH2NO+ 1 44.0131 -1.84
  46.0088 CHFN+ 1 46.0088 0.29
  47.0166 CH2FN+ 1 47.0166 -0.23
  48.0244 CH3FN+ 1 48.0244 -0.88
  55.029 C2H3N2+ 1 55.0291 -1.51
  56.0131 C2H2NO+ 1 56.0131 0.04
  58.0087 C2HFN+ 1 58.0088 -0.54
  60.0244 C2H3FN+ 1 60.0244 -0.51
  65.0133 C3HN2+ 1 65.0134 -1.54
  67.029 C3H3N2+ 1 67.0291 -0.89
  69.0082 C2HN2O+ 1 69.0083 -2.17
  70.0087 C3HFN+ 1 70.0088 -1.39
  85.0196 C3H2FN2+ 1 85.0197 -0.45
  87.0354 C3H4FN2+ 1 87.0353 0.94
  113.0146 C4H2FN2O+ 1 113.0146 0.01
  130.0415 C4H5FN3O+ 1 130.0411 2.71
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  40.0182 133269.6 4
  43.029 250567.9 9
  44.013 171734.5 6
  46.0088 240071.2 8
  47.0166 211317.7 7
  48.0244 358861.1 13
  55.029 160236.6 5
  56.0131 737487.4 27
  58.0087 26929522 999
  60.0244 3605386.8 133
  65.0133 492499.4 18
  67.029 1150610.6 42
  69.0082 349707.7 12
  70.0087 192603.8 7
  85.0196 6070516.5 225
  87.0354 1240870.5 46
  113.0146 4181236.2 155
  130.0415 239199.8 8
//