MassBank Record: AU117502

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Carbadox; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117502
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; CE: 20 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 20 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 221.1031 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: splash10-001i-0590000000-e75de8eeddbc30098640 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0391 C3H5N4O2+ 2 129.0407 -12.55 130.0467 C3H6N4O2+ 2 130.0485 -13.92 131.0549 C3H7N4O2+ 2 131.0564 -11.03 145.0332 C3H5N4O3+ 3 145.0356 -16.61 146.042 C3H6N4O3+ 4 146.0434 -9.95 147.050 C3H7N4O3+ 4 147.0513 -8.84 159.0494 C4H7N4O3+ 4 159.0513 -11.98 163.0435 C3H7N4O4+ 3 163.0462 -16.19 164.0474 C9H8O3+ 3 164.0468 3.97 170.0541 C6H8N3O3+ 5 170.056 -11.21 175.0435 C4H7N4O4+ 4 175.0462 -15.12 176.0492 C10H8O3+ 3 176.0468 13.46 184.0659 C11H8N2O+ 3 184.0631 15.21 187.0533 C10H7N2O2+ 3 187.0502 16.57 188.037 C10H6NO3+ 3 188.0342 14.89 191.0377 C11H3N4+ 4 191.0352 12.82 197.0403 C7H7N3O4+ 3 197.0431 -14.24 203.0486 C10H7N2O3+ 2 203.0451 17.29 229.0678 C11H9N4O2+ 1 229.072 -18.34 230.0664 C10H8N5O2+ 2 230.0673 -3.55 231.043 C11H7N2O4+ 2 231.04 12.88 232.0468 C10[13]CH7N2O4+ 1 232.0439 12.39 263.0729 C11H11N4O4+ 1 263.0775 -17.49 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 129.0391 516 19 130.0467 3184 120 131.0549 3676 138 145.0332 1380 52 146.042 368 13 147.05 680 25 159.0494 2152 81 163.0435 3604 136 164.0474 388 14 170.0541 644 24 175.0435 4192 158 176.0492 396 14 184.0659 424 16 187.0533 1316 49 188.037 1024 38 191.0377 332 12 197.0403 488 18 203.0486 1480 55 229.0678 6352 239 230.0664 628 23 231.043 26460 999 232.0468 2260 85 263.0729 3904 147 //