ACCESSION: MSBNK-BAFG-CSL2311106647
RECORD_TITLE: Florfenicol; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
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$NAME: Florfenicol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₄Cl₂FNO₄S
CH$EXACT_MASS: 357.0005
CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl
CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1
CH$LINK: CAS 73231-34-2
CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 7.507 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 358.0077
MS$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$SPLASH: splash10-0fc0-9800000000-6e05bf7b85daa49c5776
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0289 0.6 96
  77.04 6.2 999
  82.9462 2.6 418
  89.0386 0.9 145
  91.0571 0.5 80
  101.0368 0.4 64
  102.0445 0.8 128
  103.0535 3.9 628
  115.0527 1.5 241
  127.0518 0.7 112
  128.0625 0.5 80
  130.0619 1.8 290
  133.0431 0.9 145
//