MassBank Record: KO000422



 Creatinine; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000422
RECORD_TITLE: Creatinine; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 112 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-1900000000-ef69e2d63505f5b30467 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 40.900 351485.5 30 41.700 54455.5 5 58.400 49505.0 4 67.900 757426.5 65 68.800 54455.5 5 79.100 74257.5 6 79.300 19802.0 2 83.400 39604.0 3 110.100 143564.5 12 112.100 11707932.5 999 //