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MassBank Record: KO002547

Creatinine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002547
RECORD_TITLE: Creatinine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-03di-0900000000-87b686020b9ef983648c
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  21.700 39604.0 1
  36.100 287129.0 1
  44.100 148515.0 1
  49.200 59406.0 1
  50.000 21292100.5 51
  60.100 19802.0 1
  61.100 153465.5 1
  64.300 1435645.0 3
  65.900 2806933.5 7
  68.400 29703.0 1
  72.000 148515.0 1
  75.000 69307.0 1
  78.100 4648519.5 11
  78.800 24752.5 1
  79.900 39604.0 1
  82.100 366337.0 1
  86.100 6509907.5 16
  96.400 64356.5 1
  96.900 1004951.5 2
  104.200 64356.5 1
  113.100 54455.5 1
  114.000 415317247.0 999
  130.800 64356.5 1
  183.200 64356.5 1
  229.800 39604.0 1
  521.000 34653.5 1
//

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