ACCESSION: MSBNK-BAFG-CSL2311096073
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-9100000000-432cda118e2de789c808
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0288 12.8 680
  52.0254 1.8 95
  63.0138 0.6 31
  63.0543 0.5 26
  65.0296 1.1 58
  65.0427 0.7 37
  73.0102 1.1 58
  74.0179 12.1 642
  75.0126 1.1 58
  75.0257 18.8 999
  76.0314 12.6 669
  76.0509 0.4 21
  77.0408 5.6 297
  78.0346 0.8 42
  78.0466 0.5 26
  79.044 0.4 21
  88.0198 0.8 42
  88.0304 0.4 21
  89.0271 0.8 42
  89.0384 0.6 31
  90.0353 2 106
  90.0513 0.5 26
  91.043 0.7 37
  100.0167 0.8 42
  101.0365 0.4 21
  102.0341 8.5 451
  103.0421 1.9 100
  114.0351 0.7 37
  116.0386 0.6 31
  129.0466 0.6 31
  130.039 1.2 63
//