ACCESSION: MSBNK-Keio_Univ-KO003365
RECORD_TITLE: 5-Methylcytosine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0a59-9300000000-1a71fa46d7b0fd6269f3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  19.400 39604.0 71
  54.000 321782.5 580
  56.100 455446.0 821
  69.000 39604.0 71
  71.000 118812.0 214
  76.900 29703.0 54
  81.000 554456.0 999
  83.200 311881.5 562
  108.200 128713.0 232
  109.400 500000.5 901
//