ACCESSION: MSBNK-Antwerp_Univ-METOX_P200201_EF88
RECORD_TITLE: CYTOSINE; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.636 min
AC$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 252081
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$SPLASH: splash10-0295-9100000000-25e21b7053a1ca42c05a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0182 C2H2N+ 1 40.0182 1.08
  42.0341 C2H4N+ 1 42.0338 7.3
  44.0136 CH2NO+ 1 44.0131 11.22
  52.0179 C3H2N+ 1 52.0182 -4.59
  55.0159 CHN3+ 1 55.0165 -11.18
  67.0285 C3H3N2+ 1 67.0291 -9.13
  68.0123 C3H2NO+ 1 68.0131 -11.86
  69.0437 C3H5N2+ 1 69.0447 -14.43
  71.0243 C2H3N2O+ 1 71.024 4.92
  85.0384 C3H5N2O+ 1 85.0396 -14.68
  94.0387 C4H4N3+ 1 94.04 -13.57
  95.0231 C4H3N2O+ 1 95.024 -9.62
  112.0484 C4H6N3O+ 1 112.0505 -19.33
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  40.0182 2055.3 187
  42.0341 2371.7 215
  44.0136 78.1 7
  52.0179 2863.7 260
  55.0159 55.5 5
  67.0285 2545.9 231
  68.0123 2712.4 246
  69.0437 2366 215
  71.0243 544 49
  85.0384 189.4 17
  94.0387 2975.5 270
  95.0231 10971.3 999
  112.0484 6150.3 560
//