MassBank Record: AU117503



 Carbadox; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU117503
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; CE: 30 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 30 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: splash10-01sj-0900000000-3fa834fef57055b002a2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 129.0389 C3H5N4O2+ 2 129.0407 -13.7 130.0468 C3H6N4O2+ 2 130.0485 -13.27 131.0546 C3H7N4O2+ 2 131.0564 -13.43 143.0436 C5H7N2O3+ 2 143.0451 -10.49 145.0339 C3H5N4O3+ 4 145.0356 -11.92 147.0492 C3H7N4O3+ 3 147.0513 -14.06 159.0495 C4H7N4O3+ 4 159.0513 -11.42 163.0434 C3H7N4O4+ 3 163.0462 -17.18 170.0508 C10H6N2O+ 4 170.0475 19.46 171.0371 C6H7N2O4+ 4 171.04 -16.96 172.045 C6H8N2O4+ 4 172.0479 -16.86 173.065 C5H9N4O3+ 5 173.0669 -11.22 175.0443 C4H7N4O4+ 4 175.0462 -10.48 185.0735 C11H9N2O+ 4 185.0709 13.83 187.0534 C10H7N2O2+ 3 187.0502 17.31 188.0378 C10H6NO3+ 2 188.0342 19.09 197.0377 C11H5N2O2+ 3 197.0346 15.93 198.0418 C11H6N2O2+ 2 198.0424 -3.07 229.0678 C11H9N4O2+ 1 229.072 -18.34 231.0426 C11H7N2O4+ 2 231.04 11.22 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 129.0389 3036 945 130.0468 3068 955 131.0546 2044 636 143.0436 672 209 145.0339 1252 389 147.0492 2048 637 159.0495 1580 492 163.0434 3208 999 170.0508 428 133 171.0371 2404 748 172.045 932 290 173.065 384 119 175.0443 696 216 185.0735 500 155 187.0534 360 112 188.0378 824 256 197.0377 1552 483 198.0418 388 120 229.0678 1900 591 231.0426 700 217 //

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