ACCESSION: MSBNK-Antwerp_Univ-METOX_P200203_FB57
RECORD_TITLE: CYTOSINE; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.601 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 112.0505
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 114065
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$SPLASH: splash10-014l-9000000000-ab61d78d93b9eed434b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0342 C2H4N+ 1 42.0338 8.41
  44.0136 CH2NO+ 1 44.0131 11.8
  51.0111 C3HN+ 1 51.0104 13.9
  67.0295 C3H3N2+ 1 67.0291 6.85
  68.013 C3H2NO+ 1 68.0131 -0.84
  69.0448 C3H5N2+ 1 69.0447 1.1
  71.0233 C2H3N2O+ 1 71.024 -9.82
  94.0386 C4H4N3+ 1 94.04 -14.99
  95.0231 C4H3N2O+ 1 95.024 -9.36
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.0342 1351.2 999
  44.0136 399.1 295
  51.0111 217.3 160
  67.0295 1057.4 781
  68.013 916.1 677
  69.0448 79.3 58
  71.0233 60.7 44
  94.0386 61.3 45
  95.0231 567.2 419
//