ACCESSION: MSBNK-BAFG-CSL2311096085
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Carbadox
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₁₁H₁₀N₄O₄
CH$EXACT_MASS: 262.0702
CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O
CH$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$LINK: CAS 6804-07-5
CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.823 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 263.0775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0fb9-9300000000-337cf47045d43fd4a391
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  52.0227 2.5 142
  52.0343 0.5 28
  63.0148 0.4 22
  63.0556 0.7 39
  64.0465 0.8 45
  65.0307 0.8 45
  65.042 0.9 51
  73.011 0.6 34
  74.0177 8.8 502
  75.0261 17.2 981
  76.0222 4 228
  76.0327 15.5 884
  77.041 9.8 559
  78.0355 1.6 91
  88.0209 0.7 39
  89.0272 0.8 45
  89.0387 1.8 102
  90.035 6.2 353
  91.042 1.9 108
  100.02 0.7 39
  101.0401 0.8 45
  102.0345 17.5 999
  102.0628 0.8 45
  103.042 5.5 313
  114.0335 1.4 79
  116.0378 1.6 91
  129.0455 1.1 62
  130.0398 2.1 119
//