MassBank Record: PR100112



 Creatinine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100112
RECORD_TITLE: Creatinine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Creatinine CH$NAME: 2-Amino-1-methylimidazolidin-4-one CH$NAME: 2-Imino-1-methylimidazolidin-4-one CH$NAME: 2-Imino-N-methylhydantoin CH$NAME: 1-Methylglycocyamidine CH$NAME: 1-methylhydantoin-2-imide CH$NAME: 2-amino-1-methyl-4-imidazolidinone CH$COMPOUND_CLASS: Imidazolidine 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: CHEMSPIDER 568 CH$LINK: KEGG C00791 CH$LINK: PUBCHEM CID:588 CH$LINK: INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DATE 2008.07.25 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 114.06671 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-844659480059fd60d69f PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 114.0062 14.61 18 114.0667 826.5 999 //