ACCESSION: MSBNK-BAFG-CSL2311096082
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0ufr-9500000000-a66cdaa73fb56348ba9f
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.0287 10.5 364
  52.0217 1.1 38
  52.0344 0.6 20
  63.0667 0.5 17
  65.0286 0.7 24
  65.0425 1.7 58
  69.0106 0.7 24
  73.0109 0.5 17
  74.0173 5 173
  75.025 19.1 662
  76.0207 3.1 107
  76.0325 15.5 537
  76.0582 0.5 17
  77.0402 13.3 461
  77.0664 0.9 31
  78.0345 1.7 58
  88.0174 0.5 17
  88.0305 0.5 17
  89.0256 2.4 83
  89.0383 1.6 55
  90.0345 8 277
  90.0582 0.4 13
  91.042 2.8 97
  101.0379 1 34
  102.0335 28.8 999
  103.0406 11.2 388
  104.0496 0.9 31
  105.0441 0.7 24
  114.032 0.8 27
  115.0386 0.8 27
  116.0355 5.1 176
  118.0497 0.5 17
  128.0494 0.9 31
  129.0426 2.8 97
  130.039 4.3 149
  142.0501 0.7 24
  143.047 0.8 27
  155.0455 0.7 24
//