MassBank Record: KO002519



 Creatine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002519
RECORD_TITLE: Creatine; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 132 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9000000000-c9eeb425afbfebda50be PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 40.900 74257.5 78 43.000 247525.0 259 44.000 955446.5 999 55.200 410891.5 430 57.400 19802.0 21 59.000 198020.0 207 69.000 376238.0 393 71.800 29703.0 31 72.900 133663.5 140 83.100 44554.5 47 86.000 34653.5 36 87.000 59406.0 62 90.200 391089.5 409 97.000 84158.5 88 100.200 49505.0 52 114.800 44554.5 47 132.000 69307.0 72 //