MassBank Record: KO002520



 Creatine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002520
RECORD_TITLE: Creatine; LC-ESI-QQ; MS2; CE:40 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 C008

CH$NAME: Creatine CH$NAME: Methylglycocyamine CH$NAME: alpha-Methylguanidino acetic acid CH$COMPOUND_CLASS: N/A 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$LINK: PUBCHEM SID:3594
AC$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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 132 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9000000000-fd81d06317727fa740b1 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 43.000 188119.0 231 44.100 811882.0 999 45.200 39604.0 49 55.200 207921.0 256 58.900 54455.5 67 69.100 69307.0 85 72.900 24752.5 30 80.900 19802.0 24 82.800 24752.5 30 //