ACCESSION: MSBNK-Keio_Univ-KO002548
RECORD_TITLE: Creatinine; 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 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 20 V

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

PK$SPLASH: splash10-03di-5900000000-5ac55d9993e2227ed724
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  36.500 34653.5 1
  40.800 19802.0 1
  42.900 282178.5 5
  44.000 13138627.0 235
  49.900 79208.0 1
  55.200 94059.5 2
  57.600 54455.5 1
  60.200 44554.5 1
  61.000 99010.0 2
  66.200 425743.0 8
  66.500 39604.0 1
  69.100 103960.5 2
  72.200 1396041.0 25
  79.000 108911.0 2
  86.200 15638629.5 279
  95.300 94059.5 2
  97.000 480198.5 9
  103.800 108911.0 2
  114.200 55940650.0 999
//