ACCESSION: MSBNK-BAFG-CSL2311096079
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0fc3-2900000000-e49ed87527e6705552ff
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  64.0322 0.7 14
  65.0422 2.8 56
  74.0162 0.5 10
  75.0254 2.8 56
  76.0214 0.6 12
  76.0323 4.1 82
  77.0406 17.4 350
  77.0679 0.6 12
  78.0354 3.8 76
  89.0274 0.8 16
  89.0392 1.2 24
  90.0356 44.5 896
  91.0422 2.7 54
  92.0509 1.9 38
  102.0338 19.7 396
  103.0417 26.8 539
  104.0493 15 302
  105.0439 1.5 30
  115.0426 1 20
  116.036 6.9 138
  117.045 1.5 30
  118.0531 1.6 32
  119.0605 0.7 14
  121.0386 0.6 12
  128.0492 1.7 34
  129.0445 49.6 999
  130.0517 33.7 678
  131.0604 15 302
  142.0521 2.9 58
  143.048 10.2 205
  144.0472 0.9 18
  144.0672 1.2 24
  145.0394 18.1 364
  145.0706 1.5 30
  146.0458 1 20
  147.0558 1.5 30
  155.0479 3.9 78
  156.0577 0.8 16
  157.0633 1.1 22
  159.0547 7.9 159
  163.0486 0.6 12
  170.0585 1.5 30
  171.0422 14.2 286
  171.0802 0.8 16
  172.0495 2.6 52
  173.0328 0.6 12
  173.0705 2.1 42
  175.0487 4.3 86
  183.068 0.5 10
  184.0745 0.7 14
  185.0804 1.2 24
  187.062 1.3 26
  188.0451 2.8 56
  197.0461 8.2 165
  203.0553 1.2 24
  229.0715 12.1 243
  231.0506 13.2 265
  263.0774 2.1 42
//