ACCESSION: MSBNK-BAFG-CSL2311096078
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ufu-5900000000-65b0ee35ad4c3e4f6165
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  51.0286 6.2 135
  52.0223 0.6 13
  64.034 3.6 78
  65.0437 4.5 98
  69.011 0.7 15
  74.0192 1.1 24
  75.026 10.3 225
  76.0215 1.8 39
  76.0331 10 218
  77.0416 19.4 424
  78.0361 4.6 100
  78.0468 1.3 28
  88.0317 0.6 13
  89.0321 4.5 98
  90.036 33.5 732
  91.043 6.2 135
  92.0501 0.6 13
  101.0384 1.4 30
  102.0349 45.7 999
  102.0738 0.5 10
  103.0422 28.8 629
  104.0486 5.1 111
  105.0449 1.2 26
  114.0325 1.3 28
  115.0417 1.7 37
  116.0368 14.1 308
  117.0449 0.6 13
  117.0552 0.7 15
  118.0529 1.8 39
  128.0503 1.9 41
  129.0447 31.2 682
  130.0405 18.2 397
  131.0592 1.3 28
  142.0501 1.9 41
  143.0474 8.7 190
  145.0399 1.8 39
  155.0469 3.9 85
  171.042 1.8 39
  172.0514 0.8 17
//