ACCESSION: MSBNK-BAFG-CSL2311106640
RECORD_TITLE: Florfenicol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-001i-0910000000-1b5582e8b538006a41a0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.0405 0.5 43
  82.9466 1.4 122
  103.0537 2.4 210
  104.0608 0.4 35
  115.0526 1.3 113
  127.0534 4.6 403
  128.0607 3.4 297
  129.0571 0.8 70
  130.0638 10.9 955
  131.0491 3.1 271
  131.0714 3.5 306
  132.0551 7.9 692
  134.0511 0.4 35
  142.0647 2.9 254
  152.049 0.8 70
  163.0303 3.1 271
  170.0584 11.4 999
  171.0682 0.5 43
  177.0318 0.6 52
  178.0404 0.6 52
  206.0353 5.7 499
  210.058 1.3 113
  241.0049 2.1 184
//