MassBank Record: KO000421



 Creatinine; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000421
RECORD_TITLE: Creatinine; 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 C034

CH$NAME: Creatinine CH$NAME: 1-Methylglycocyamidine CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H7N3O CH$EXACT_MASS: 113.05891 CH$SMILES: O=C(C1)NC(=N)N(C)1 CH$IUPAC: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) CH$LINK: CAS 60-27-5 CH$LINK: CHEBI 16737 CH$LINK: KEGG C00791 CH$LINK: NIKKAJI J1.397H CH$LINK: PUBCHEM SID:4049
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 112 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-57f60152c562a170b9fc PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 68.000 39604.0 1 78.700 84158.5 2 79.300 14851.5 1 110.400 19802.0 1 112.200 37772315.0 999 //