ACCESSION: MSBNK-Keio_Univ-KO003362
RECORD_TITLE: 5-Methylcytosine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-0900000000-045ecf28f36874a7b146
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  36.000 128713.0 5
  54.200 178218.0 7
  76.000 222772.5 8
  80.100 44554.5 2
  84.800 29703.0 1
  90.900 202970.5 7
  94.000 420792.5 15
  108.200 465347.0 17
  109.400 430693.5 16
  126.100 27168344.0 999
//