MassBank Record: KO002518



 Creatine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002518
RECORD_TITLE: Creatine; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 132 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9300000000-cb4f9bcb6b454e752905 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 43.900 287129.0 56 49.900 44554.5 9 55.000 381188.5 74 59.300 386139.0 75 68.300 44554.5 9 69.300 633664.0 123 71.000 49505.0 10 71.400 19802.0 4 72.800 143564.5 28 78.800 19802.0 4 83.300 143564.5 28 85.900 217822.0 42 87.200 232673.5 45 90.000 5163371.5 999 97.100 608911.5 118 100.200 158416.0 31 113.800 193069.5 37 115.000 1044555.5 202 132.100 1688120.5 327 //