ACCESSION: MSBNK-Antwerp_Univ-METOX_P200201_F638
RECORD_TITLE: CYTOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.19
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 2002

CH$NAME: CYTOSINE
CH$NAME: 6-amino-1H-pyrimidin-2-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄H₅N₃O
CH$EXACT_MASS: 111.0433
CH$SMILES: NC1=CC=NC(=O)N1
CH$IUPAC: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
CH$LINK: CAS 71-30-7
CH$LINK: CHEBI 16040
CH$LINK: KEGG C00380
CH$LINK: PUBCHEM CID:597
CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 577
CH$LINK: COMPTOX DTXSID4044456

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 112.0512
MS$FOCUSED_ION: PRECURSOR_M/Z 112.0505
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8334869
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 3.4.0

PK$SPLASH: splash10-03di-7900000000-15937d304c33d5c4a7d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0183 C2H2N+ 1 40.0182 2.39
  42.0337 C2H4N+ 1 42.0338 -2.23
  43.0291 CH3N2+ 1 43.0291 0.14
  44.0133 CH2NO+ 1 44.0131 4.59
  52.0179 C3H2N+ 1 52.0182 -4.42
  67.0285 C3H3N2+ 1 67.0291 -8.75
  68.0124 C3H2NO+ 1 68.0131 -9.85
  69.0441 C3H5N2+ 1 69.0447 -9.18
  71.0228 C2H3N2O+ 1 71.024 -17.37
  94.0385 C4H4N3+ 1 94.04 -15.73
  95.0228 C4H3N2O+ 1 95.024 -13.01
  112.0489 C4H6N3O+ 1 112.0505 -14.2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  40.0183 8353.1 13
  42.0337 17866.5 28
  43.0291 1887.6 3
  44.0133 870.8 1
  52.0179 17646.7 28
  67.0285 26631.7 42
  68.0124 28196.5 45
  69.0441 70658.4 113
  71.0228 5261.9 8
  94.0385 68001.8 109
  95.0228 241315.8 387
  112.0489 621443.3 999
//