ACCESSION: MSBNK-BAFG-CSL2311096075
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$SPLASH: splash10-0fbc-2900000000-ea2921a95d9f42a00945
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.0286 1.2 16
  65.0422 4.2 56
  75.0264 1.8 24
  76.0196 0.8 10
  76.0328 2 26
  77.0413 18.6 248
  78.0363 5.7 76
  90.036 57.2 764
  91.0433 3.8 50
  92.0503 2 26
  101.0402 0.9 12
  102.0344 17.6 235
  103.0423 31.8 425
  104.0495 18.1 242
  105.0448 2.1 28
  115.0422 0.9 12
  116.036 7.3 97
  117.0468 2.4 32
  118.053 1.7 22
  128.0484 2.2 29
  129.0452 74.7 999
  130.0523 36.1 482
  131.0602 13 173
  142.052 3.9 52
  143.0488 13.3 177
  144.0677 2.4 32
  145.0395 20.8 278
  145.0754 1.4 18
  146.048 1.6 21
  147.0547 1.4 18
  155.048 4.6 61
  156.056 1.4 18
  157.0607 0.8 10
  159.055 6.9 92
  170.0591 1.7 22
  171.0429 21.3 284
  171.0647 0.8 10
  172.0507 4.7 62
  173.0695 2.4 32
  175.0481 1.3 17
  183.0646 0.9 12
  185.0812 1.4 18
  186.0649 0.8 10
  187.0637 0.9 12
  188.0451 3.9 52
  197.0453 11.8 157
  229.0721 4.4 58
  231.0513 1.2 16
//