MassBank Record: KO002549



 Creatinine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002549
RECORD_TITLE: Creatinine; LC-ESI-QQ; MS2; CE:30 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 POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 114 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9000000000-fc6ec4c9a4d78532313c PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 43.200 1683170.0 81 44.100 20777248.5 999 55.000 198020.0 10 57.000 54455.5 3 60.100 54455.5 3 61.600 34653.5 2 68.600 183168.5 9 71.900 702971.0 34 79.000 79208.0 4 86.200 1034654.5 50 96.900 74257.5 4 114.000 1920794.0 92 //