MassBank Record: KNA00394



 Creatine; LC-ESI-ITFT; MS2; m/z:133.08; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00394
RECORD_TITLE: Creatine; LC-ESI-ITFT; MS2; m/z:133.08; POS
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Creatine CH$NAME: alpha-Methylguanidino acetic acid CH$NAME: Methylglycocyamine CH$COMPOUND_CLASS: Natural Product 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: CHEBI 16919 CH$LINK: KEGG C00300 CH$LINK: NIKKAJI J9.321A CH$LINK: PUBCHEM 3594 CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.016673 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 90.973907 MS$FOCUSED_ION: PRECURSOR_M/Z 133.08
PK$SPLASH: splash10-000f-9000000000-47fe7d70ef9d734eaf88 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 86.026489 12.425878 5 86.882813 7.468251 3 89.972397 2059.544678 746 90.973907 2758.444580 999 114.049973 25.634403 9 114.982712 80.975357 29 116.054504 54.338379 20 //