ACCESSION: MSBNK-BAFG-CSL2311096083
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0fbc-3900000000-b26e695d30d22772b53f
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  51.0287 3 48
  64.0333 1.2 19
  65.0312 0.6 9
  65.0414 2.8 45
  74.0167 0.8 12
  75.0254 3.8 61
  76.0196 0.7 11
  76.0332 5.7 92
  77.0409 18.9 305
  78.0356 5.2 84
  79.0453 0.7 11
  89.0393 1.7 27
  90.0353 46.6 753
  90.073 0.9 14
  91.0427 6.9 111
  92.0506 1.2 19
  101.0383 1.1 17
  102.0344 32.8 530
  102.0732 0.8 12
  103.0418 32.6 526
  104.0496 8.8 142
  105.044 1.8 29
  114.0325 0.6 9
  115.0416 1.5 24
  116.0366 13.3 214
  117.0434 1.4 22
  118.0529 1.5 24
  118.0638 0.8 12
  128.049 2.8 45
  129.0447 61.8 999
  130.0397 6.3 101
  130.0505 13 210
  131.0592 4.6 74
  142.0521 3.3 53
  143.0474 13.2 213
  144.0323 1 16
  144.0674 1.1 17
  144.0836 0.7 11
  145.0384 6.4 103
  145.0778 0.9 14
  146.0466 0.9 14
  155.0471 5.6 90
  159.0533 0.7 11
  170.0615 0.7 11
  171.043 9.6 155
  172.0508 2.2 35
  197.0445 1.9 30
//