ACCESSION: MSBNK-Athens_Univ-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)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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 water:methanol 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
//