ACCESSION: MSBNK-Eawag-EQ364101
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 390.0331
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0077
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$SPLASH: splash10-000l-0069000000-932ce392e807da611116
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.945 CHCl2+ 1 82.945 0.1
  103.0541 C8H7+ 1 103.0542 -1.33
  130.0651 C9H8N+ 1 130.0651 -0.5
  210.058 C10H12NO2S+ 1 210.0583 -1.69
  230.0644 C10H13FNO2S+ 1 230.0646 -0.76
  239.9978 C11H6ClFO3+ 4 239.9984 -2.67
  241.0055 C11H9Cl2NO+ 3 241.0056 -0.46
  261.0112 C8H15Cl2O3S+ 2 261.0113 -0.53
  319.991 C12H12Cl2NO3S+ 2 319.9909 0.04
  339.997 C12H13Cl2FNO3S+ 1 339.9972 -0.54
  358.0078 C12H15Cl2FNO4S+ 1 358.0077 0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  82.945 70986.2 3
  103.0541 38835 2
  130.0651 65625.3 3
  210.058 21052.6 1
  230.0644 55068.1 3
  239.9978 117495.2 6
  241.0055 13559642 749
  261.0112 25628.7 1
  319.991 806598 44
  339.997 18076552 999
  358.0078 131236.3 7
//