MassBank Record: PR100111



 Creatine; 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: PR100111
RECORD_TITLE: Creatine; 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$NAME: Creatine CH$NAME: N-Amidinosarcosine CH$NAME: (alpha-Methylguanido)acetic acid CH$NAME: Krebiozon CH$NAME: Methyl Glycocyamine CH$NAME: alpha-Methylguanidinoacetic Acid CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C4H9N3O2 CH$EXACT_MASS: 131.06948 CH$SMILES: OC(=O)CN(C)C(N)=N CH$IUPAC: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CH$LINK: CAS 57-00-1 CH$LINK: CHEMSPIDER 566 CH$LINK: KEGG C00300 CH$LINK: PUBCHEM CID:586 CH$LINK: INCHIKEY CVSVTCORWBXHQV-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$FOCUSED_ION: PRECURSOR_M/Z 132.07727 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0900000000-3162b4c94e66796a643b PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 111.0201 71.07 43 132.0773 1663 999 //