ACCESSION: MSBNK-Keio_Univ-KO000423
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

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

PK$SPLASH: splash10-01ox-9500000000-73580fadf144622204c8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  39.700 49505.0 42
  41.000 1173268.5 999
  67.500 34653.5 30
  68.000 366337.0 312
  78.800 54455.5 46
  83.400 29703.0 25
  109.800 39604.0 34
  112.200 940595.0 801
//