ACCESSION: MSBNK-Antwerp_Univ-METOX_P200101_EF88
RECORD_TITLE: 5-METHYLCYTOSINE; 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 2001

CH$NAME: 5-METHYLCYTOSINE
CH$NAME: 6-amino-5-methyl-1H-pyrimidin-2-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₇N₃O
CH$EXACT_MASS: 125.0589
CH$SMILES: CC1=C(N)NC(=O)N=C1
CH$IUPAC: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
CH$LINK: CAS 554-01-8
CH$LINK: CHEBI 27551
CH$LINK: KEGG C02376
CH$LINK: PUBCHEM CID:65040
CH$LINK: INCHIKEY LRSASMSXMSNRBT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58551
CH$LINK: COMPTOX DTXSID50203948

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-991
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 126.0672
MS$FOCUSED_ION: PRECURSOR_M/Z 126.0662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4836048
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$SPLASH: splash10-0a59-9300000000-21c922ced5f30185c868
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0172 C2H2N+ 1 40.0182 -23.86
  41.0265 C2H3N+ 1 41.026 11.81
  42.0331 C2H4N+ 1 42.0338 -17.27
  43.029 CH3N2+ 1 43.0291 -2.85
  44.0122 CH2NO+ 1 44.0131 -20.65
  54.0333 C3H4N+ 1 54.0338 -9.6
  56.0487 C3H6N+ 1 56.0495 -13.03
  64.0183 C4H2N+ 1 64.0182 1.73
  66.0323 C4H4N+ 1 66.0338 -22.74
  68.0245 C2H2N3+ 2 68.0243 2.52
  69.0074 C2HN2O+ 1 69.0083 -13.82
  71.0225 C2H3N2O+ 1 71.024 -21.25
  81.043 C4H5N2+ 1 81.0447 -20.79
  82.0272 C4H4NO+ 1 82.0287 -19.29
  83.0587 C4H7N2+ 1 83.0604 -20.03
  109.0371 C5H5N2O+ 1 109.0396 -23.72
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  40.0172 466.1 3
  41.0265 209.7 1
  42.0331 517.8 3
  43.029 2374.8 17
  44.0122 2903 21
  54.0333 92944 684
  56.0487 76502.8 563
  64.0183 171.4 1
  66.0323 5346.7 39
  68.0245 230.3 1
  69.0074 2045.8 15
  71.0225 10399.9 76
  81.043 64013.4 471
  82.0272 32310 238
  83.0587 75340.2 555
  109.0371 135593.2 999
//