ACCESSION: MSBNK-Keio_Univ-KO002549
RECORD_TITLE: Creatinine; 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 C034

CH$NAME: Creatinine
CH$NAME: 1-Methylglycocyamidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₇N₃O
CH$EXACT_MASS: 113.05891
CH$SMILES: O=C(C1)NC(=N)N(C)1
CH$IUPAC: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
CH$LINK: CAS 60-27-5
CH$LINK: CHEBI 16737
CH$LINK: KEGG C00791
CH$LINK: NIKKAJI J1.397H
CH$LINK: PUBCHEM SID:4049
CH$LINK: INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8045987

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$FOCUSED_ION: PRECURSOR_M/Z 114
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-fc6ec4c9a4d78532313c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.200 1683170.0 81
  44.100 20777248.5 999
  55.000 198020.0 10
  57.000 54455.5 3
  60.100 54455.5 3
  61.600 34653.5 2
  68.600 183168.5 9
  71.900 702971.0 34
  79.000 79208.0 4
  86.200 1034654.5 50
  96.900 74257.5 4
  114.000 1920794.0 92
//