MassBank Record: UF412504



 Creatinine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF412504
RECORD_TITLE: Creatinine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4125

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$LINK: CHEMSPIDER 568
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.036 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0029 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4i-9000000000-51cc4e296603efa665f6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0335 C3H5O+ 1 57.0335 0.5 58.0652 C3H8N+ 1 58.0651 1.16 98.0717 C4H8N3+ 1 98.0713 4.06 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 57.0335 3702.1 55 58.0652 66375.2 999 98.0717 3071.8 46 //