ACCESSION: MSBNK-BAFG-CSL2311096072
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-003r-1920000000-a7478913295e31756806
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  65.0426 4.6 59
  75.0256 0.9 11
  77.0406 17.8 228
  78.0374 2.1 27
  90.035 42.1 541
  91.0423 1.5 19
  92.0498 4.3 55
  102.0334 6.3 80
  103.0412 18.4 236
  104.0491 34.4 442
  105.0437 2.3 29
  116.0388 1.5 19
  117.0443 1.4 18
  118.0504 0.9 11
  119.0593 1 12
  121.0387 1.7 21
  128.0472 1.1 14
  129.0442 43.5 559
  130.0518 63.1 811
  131.0594 36.7 471
  142.052 3.8 48
  143.0479 7.2 92
  144.0659 2.2 28
  145.0388 57.5 739
  146.0474 2 25
  147.0542 5.2 66
  155.0462 1.4 18
  157.0625 1.8 23
  159.0547 26.3 338
  163.0491 1.8 23
  170.0581 3.5 45
  171.0413 22.4 288
  172.0491 6.5 83
  173.0336 2.6 33
  173.0707 4.8 61
  175.049 22.1 284
  183.0655 1.4 18
  184.0732 2.5 32
  185.0818 3 38
  186.0648 1.6 20
  187.0603 5.6 72
  187.079 0.9 11
  188.0437 10.6 136
  197.0447 23.8 306
  203.0539 6.6 84
  229.0707 50.1 644
  231.0501 77.7 999
  263.0763 4.3 55
//