ACCESSION: MSBNK-BAFG-CSL2311106641
RECORD_TITLE: Florfenicol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-001i-0900000000-be8767726f0e8d869ac3
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  77.041 0.5 49
  82.9465 2.3 229
  103.0533 5.1 509
  103.0696 0.5 49
  104.0608 0.6 59
  115.053 2.9 289
  127.053 3.5 349
  128.0604 3.4 339
  130.0646 10 999
  131.0486 4.7 469
  131.0716 2.6 259
  132.0569 4.2 419
  132.0739 0.4 39
  133.0465 0.4 39
  134.0537 0.6 59
  140.0479 0.4 39
  142.0646 2.4 239
  152.0464 1.4 139
  163.03 1.4 139
  170.058 4.1 409
  171.0685 0.4 39
  206.037 1.4 139
//