ACCESSION: MSBNK-Keio_Univ-KO000422
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 112
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-1900000000-ef69e2d63505f5b30467
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  40.900 351485.5 30
  41.700 54455.5 5
  58.400 49505.0 4
  67.900 757426.5 65
  68.800 54455.5 5
  79.100 74257.5 6
  79.300 19802.0 2
  83.400 39604.0 3
  110.100 143564.5 12
  112.100 11707932.5 999
//