ACCESSION: MSBNK-Eawag-EQ364157
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3641

CH$NAME: Florfenicol
CH$NAME: 2,2-dichloro-N-{3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]propan-2-yl}acetamide
CH$NAME: 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄Cl₂FNO₄S
CH$EXACT_MASS: 357.00046
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O
CH$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)
CH$LINK: CAS 73231-34-2
CH$LINK: PUBCHEM CID:5201447
CH$LINK: INCHIKEY AYIRNRDRBQJXIF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4372750

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 355.9929
MS$FOCUSED_ION: PRECURSOR_M/Z 355.9932
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03di-9300000000-d11a7b5f0cf297e9566f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 0.02
  78.9859 CH3O2S- 1 78.9859 -0.18
  82.946 CHCl2- 1 82.9461 -0.71
  91.0189 C6H3O- 1 91.0189 -0.42
  92.0265 C6H4O- 1 92.0268 -2.64
  105.0346 C7H5O- 2 105.0346 -0.27
  108.0216 C6H4O2- 1 108.0217 -1.09
  119.0503 C8H7O- 2 119.0502 0.1
  121.0295 C7H5O2- 2 121.0295 0.06
  123.045 C7H7O2- 1 123.0452 -1.24
  139.9937 C6H4O2S- 2 139.9937 -0.14
  149.0246 C8H5O3- 2 149.0244 1.02
  168.9965 C7H5O3S- 3 168.9965 0.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9624 4086073.5 999
  78.9859 876255.1 214
  82.946 238723.6 58
  91.0189 17961.8 4
  92.0265 27156 6
  105.0346 311300.9 76
  108.0216 11541.3 2
  119.0503 213814.8 52
  121.0295 1375687.9 336
  123.045 14172.7 3
  139.9937 10724.6 2
  149.0246 39328.6 9
  168.9965 11643.1 2
//