ACCESSION: MSBNK-Keio_Univ-KO003366
RECORD_TITLE: 5-Methylcytosine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0zgi-9000000000-61088abf446eafee8dd2
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  54.000 163366.5 999
  56.000 99010.0 605
  81.100 69307.0 424
  82.100 39604.0 242
//