ACCESSION: MSBNK-Athens_Univ-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)NN=CC1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]
CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)
CH$LINK: CAS 6804-07-5
CH$LINK: PUBCHEM CID:135403805
CH$LINK: INCHIKEY OVGGLBAWFMIPPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21172614

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 water:methanol 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
//