ACCESSION: MSBNK-Keio_Univ-KO003364
RECORD_TITLE: 5-Methylcytosine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M029

CH$NAME: 5-Methylcytosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₇N₃O
CH$EXACT_MASS: 125.05891
CH$SMILES: CC(=C1)C(N)=NC(=O)N1
CH$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: KEGG C02376
CH$LINK: NIKKAJI J9.416A
CH$LINK: PUBCHEM SID:5418
CH$LINK: INCHIKEY LRSASMSXMSNRBT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50203948

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 126
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a59-6900000000-2ba4efb5ece00114fe13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.800 113861.5 39
  55.000 39604.0 13
  55.900 331683.5 113
  66.200 24752.5 8
  69.300 29703.0 10
  71.000 89109.0 30
  76.700 39604.0 13
  78.900 29703.0 10
  81.100 1212872.5 412
  82.000 514852.0 175
  83.100 1445546.0 491
  94.000 54455.5 19
  108.200 995050.5 338
  109.200 2940597.0 999
  126.200 1163367.5 395
//