ACCESSION: MSBNK-Antwerp_Univ-METOX_P200101_F638
RECORD_TITLE: 5-METHYLCYTOSINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.185 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 126.0664
MS$FOCUSED_ION: PRECURSOR_M/Z 126.0662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6593016
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$SPLASH: splash10-004i-2900000000-ce1507655ef41fc6051f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0335 C3H4N+ 1 54.0338 -5.59
  56.0491 C3H6N+ 1 56.0495 -7.15
  66.0326 C4H4N+ 1 66.0338 -17.88
  69.0092 C2HN2O+ 1 69.0083 12.04
  71.0236 C2H3N2O+ 1 71.024 -5.49
  81.0433 C4H5N2+ 1 81.0447 -17.38
  82.0275 C4H4NO+ 1 82.0287 -15.62
  83.0592 C4H7N2+ 1 83.0604 -14.21
  108.0537 C5H6N3+ 1 108.0556 -18.04
  109.0377 C5H5N2O+ 1 109.0396 -18.2
  126.0637 C5H8N3O+ 1 126.0662 -19.99
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  54.0335 25202.6 49
  56.0491 38866.3 75
  66.0326 2491.6 4
  69.0092 730.2 1
  71.0236 5475.7 10
  81.0433 36908.9 71
  82.0275 17485 34
  83.0592 67896.1 132
  108.0537 67208.6 130
  109.0377 131175.8 255
  126.0637 513406 999
//