MassBank Record: KO002547



 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: KO002547
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 POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 114 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-87b686020b9ef983648c PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 21.700 39604.0 1 36.100 287129.0 1 44.100 148515.0 1 49.200 59406.0 1 50.000 21292100.5 51 60.100 19802.0 1 61.100 153465.5 1 64.300 1435645.0 3 65.900 2806933.5 7 68.400 29703.0 1 72.000 148515.0 1 75.000 69307.0 1 78.100 4648519.5 11 78.800 24752.5 1 79.900 39604.0 1 82.100 366337.0 1 86.100 6509907.5 16 96.400 64356.5 1 96.900 1004951.5 2 104.200 64356.5 1 113.100 54455.5 1 114.000 415317247.0 999 130.800 64356.5 1 183.200 64356.5 1 229.800 39604.0 1 521.000 34653.5 1 //