ACCESSION: MSBNK-CASMI_2016-SM868004
RECORD_TITLE: Creatinine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8680

CH$NAME: Creatinine
CH$NAME: 2-Amino-3-methyl-4H-imidazol-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₇N₃O
CH$EXACT_MASS: 113.0589
CH$SMILES: CN1CC(=O)N=C1N
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$LINK: PUBCHEM CID:588
CH$LINK: INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 568
CH$LINK: COMPTOX DTXSID8045987

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.412 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 114.1276
MS$FOCUSED_ION: PRECURSOR_M/Z 114.0662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03di-1900000000-aee223895a050c685c6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0575 C3H7N+ 1 57.0573 4.07
  58.0653 C3H8N+ 1 58.0651 2.3
  70.0653 C4H8N+ 1 70.0651 2.69
  72.0445 C3H6NO+ 1 72.0444 1.3
  86.0713 C3H8N3+ 1 86.0713 0
  114.0662 C4H8N3O+ 1 114.0662 0.31
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0575 160462.5 2
  58.0653 4760539.5 69
  70.0653 149661.5 2
  72.0445 776245.8 11
  86.0713 4838806 71
  114.0662 67953792 999
//