MassBank Record: KO000422

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Creatinine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: 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: COMPTOX DTXSID8045987
CH$LINK: INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N
CH$LINK: KEGG C00791
CH$LINK: NIKKAJI J1.397H
CH$LINK: PUBCHEM SID:4049

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.
  40.9 351486.0 30.0
  41.7 54455.5 5.0
  58.4 49505.0 4.0
  67.9 757426.0 65.0
  68.8 54455.5 5.0
  79.1 74257.5 6.0
  79.3 19802.0 2.0
  83.4 39604.0 3.0
  110.1 143564.0 12.0
  112.1 1.17079E7 999.0
//