MassBank Record: AU106901

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Metronidazole; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.5 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106901
RECORD_TITLE: Metronidazole; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.5 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1069

CH$NAME: Metronidazole CH$NAME: 2-(2-methyl-5-nitroimidazol-1-yl)ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H9N3O3 CH$EXACT_MASS: 171.0644 CH$SMILES: Cc1ncc(n1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: KEGG C07203 CH$LINK: PUBCHEM CID:4173 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4029 CH$LINK: COMPTOX DTXSID2020892
AC$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 17.0-25.5 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$CHROMATOGRAPHY: RETENTION_TIME 3.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 172.0724 MS$FOCUSED_ION: PRECURSOR_M/Z 172.0717 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-004i-1900000000-659f2bbb83f8ef5a85d1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 45.0338 C2H5O+ 2 45.0335 6.19 56.0364 C2H4N2+ 1 56.0369 -8.91 60.0552 CH6N3+ 2 60.0556 -7.39 82.0524 C4H6N2+ 2 82.0525 -1.82 97.0398 C4H5N2O+ 1 97.0396 1.97 98.0466 C4H6N2O+ 1 98.0475 -9.02 111.0417 C4H5N3O+ 2 111.0427 -8.94 128.0458 C4H6N3O2+ 2 128.0455 2.4 130.0498 C5H8NO3+ 1 130.0499 -0.77 172.0722 C6H10N3O3+ 1 172.0717 3.04 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 45.0338 2836 33 56.0364 5100 60 60.0552 912 10 82.0524 3272 38 97.0398 476 5 98.0466 1364 16 111.0417 2168 25 128.0458 84720 999 130.0498 672 7 172.0722 24084 283 //