ACCESSION: MSBNK-RIKEN-PR100112
RECORD_TITLE: Creatinine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Creatinine
CH$NAME: 2-Amino-1-methylimidazolidin-4-one
CH$NAME: 2-Imino-1-methylimidazolidin-4-one
CH$NAME: 2-Imino-N-methylhydantoin
CH$NAME: 1-Methylglycocyamidine
CH$NAME: 1-methylhydantoin-2-imide
CH$NAME: 2-amino-1-methyl-4-imidazolidinone
CH$COMPOUND_CLASS: Imidazolidine
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: CHEMSPIDER 568
CH$LINK: KEGG C00791
CH$LINK: PUBCHEM CID:588
CH$LINK: INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8045987

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.25
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 114.06671
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-844659480059fd60d69f
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
114.0062 14.61 18
114.0667 826.5 999
//