MassBank Record: AU117504

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Carbadox; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU117504
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; CE: 40 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 40 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 221.1024 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: splash10-00b9-0900000000-bd905028cd487b1f14bb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0309 C2H4N4O2+ 2 116.0329 -17.01 129.039 C3H5N4O2+ 2 129.0407 -13.22 130.0465 C3H6N4O2+ 3 130.0485 -15.59 131.0554 C3H7N4O2+ 3 131.0564 -7.31 142.0475 C4H6N4O2+ 4 142.0485 -7.04 143.0425 C5H7N2O3+ 2 143.0451 -18.17 145.0336 C3H5N4O3+ 4 145.0356 -13.79 147.0497 C3H7N4O3+ 4 147.0513 -10.46 155.0394 C10H5NO+ 3 155.0366 18.06 159.0482 C4H7N4O3+ 4 159.0513 -19.07 163.0433 C3H7N4O4+ 3 163.0462 -17.73 171.0374 C6H7N2O4+ 4 171.04 -15.20 172.0416 C10H6NO2+ 3 172.0393 13.37 197.0376 C11H5N2O2+ 3 197.0346 15.39 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 116.0309 528 137 129.039 3824 999 130.0465 1160 303 131.0554 732 191 142.0475 452 118 143.0425 1520 397 145.0336 448 117 147.0497 1292 337 155.0394 556 145 159.0482 420 109 163.0433 860 224 171.0374 1968 514 172.0416 512 133 197.0376 540 141 //