ACCESSION: MSBNK-Athens_Univ-AU277306
RECORD_TITLE: Creatinine; LC-ESI-QTOF; MS2; CE: Ramp 14.9-22.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2773

CH$NAME: Creatinine
CH$NAME: 2-amino-3-methyl-4H-imidazol-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₇N₃O
CH$EXACT_MASS: 113.05891184
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 14.9-22.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.260 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 114.0678
MS$FOCUSED_ION: PRECURSOR_M/Z 114.0662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0bt9-9600000000-a51d6b0f27f96cccf59c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0327 CH3N3+ 2 57.0321 9.39
  58.0645 C3H8N+ 1 58.0651 -11.49
  72.0436 C3H6NO+ 1 72.0444 -10.67
  86.0708 C3H8N3+ 1 86.0713 -5.26
  114.0666 C4H8N3O+ 1 114.0662 3.24
  115.0682 C3[13]CH8N3O+ 1 115.0701 -16.68
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0327 1504 76
  58.0645 19684 999
  72.0436 1860 94
  86.0708 1500 76
  114.0666 15908 807
  115.0682 692 35
//