ACCESSION: MSBNK-Antwerp_Univ-METOX_P200101_FB57
RECORD_TITLE: 5-METHYLCYTOSINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-988
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 126.0665
MS$FOCUSED_ION: PRECURSOR_M/Z 126.0662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 691716
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$SPLASH: splash10-0udi-9000000000-ca053bfcdb21a8d7e94d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0187 C2H2N+ 1 40.0182 14.09
  41.0268 C2H3N+ 1 41.026 18.57
  43.0295 CH3N2+ 1 43.0291 9.77
  51.0107 C3HN+ 1 51.0104 6.79
  52.019 C3H2N+ 1 52.0182 15.53
  54.0342 C3H4N+ 1 54.0338 7.4
  56.0496 C3H6N+ 1 56.0495 2.98
  64.0181 C4H2N+ 1 64.0182 -1.27
  66.0332 C4H4N+ 1 66.0338 -8.9
  68.023 C2H2N3+ 1 68.0243 -18.9
  69.008 C2HN2O+ 1 69.0083 -4.43
  71.0241 C2H3N2O+ 1 71.024 1.86
  81.0436 C4H5N2+ 1 81.0447 -13.79
  82.0283 C4H4NO+ 1 82.0287 -4.85
  83.0594 C4H7N2+ 1 83.0604 -11.54
  109.0387 C5H5N2O+ 1 109.0396 -8.32
  126.0683 C5H8N3O+ 1 126.0662 16.72
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  40.0187 1943.1 39
  41.0268 879.4 17
  43.0295 4878.5 98
  51.0107 242.2 4
  52.019 2175.2 43
  54.0342 49551.6 999
  56.0496 14722.9 296
  64.0181 712.7 14
  66.0332 1627.3 32
  68.023 494.6 9
  69.008 1865 37
  71.0241 1796.9 36
  81.0436 5718.9 115
  82.0283 2349.3 47
  83.0594 1776.3 35
  109.0387 3561.9 71
  126.0683 183.1 3
//