MassBank Record: AU117505

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Carbadox; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117505
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1175

CH$NAME: Carbadox CH$NAME: methyl N-[(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methylimino]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H10N4O4 CH$EXACT_MASS: 262.0702048 CH$SMILES: COC(=O)N=NC=C1C=[N+](C2=CC=CC=C2N1O)[O-] CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 7/5/6804 CH$LINK: PUBCHEM CID:2553 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2456
AC$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 50 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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$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 221.1026 MS$FOCUSED_ION: PRECURSOR_M/Z 263.0775 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-004l-0900000000-8cd8a3ef5ede90f492c4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0311 C2H4N4O2+ 2 116.0329 -14.97 129.039 C3H5N4O2+ 2 129.0407 -12.95 130.0465 C3H6N4O2+ 4 130.0485 -15.38 142.0472 C4H6N4O2+ 3 142.0485 -9.51 143.0431 C5H7N2O3+ 3 143.0451 -13.98 145.0339 C3H5N4O3+ 4 145.0356 -11.73 147.0493 C3H7N4O3+ 3 147.0513 -13.17 155.0432 C6H7N2O3+ 3 155.0451 -12.25 171.0375 C6H7N2O4+ 4 171.04 -14.62 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 116.0311 360 179 129.039 2008 999 130.0465 476 236 142.0472 300 149 143.0431 1112 553 145.0339 348 173 147.0493 500 248 155.0432 964 479 171.0375 592 294 //