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MassBank Record: MSBNK-Eawag-EQ364155

Florfenicol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ364155
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-016r-6900000000-28c94b7d0f11d1d5c2ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.14
  78.9859 CH3O2S- 1 78.9859 -0.05
  82.9461 CHCl2- 1 82.9461 -0.11
  88.0206 C3H3FNO- 1 88.0204 1.76
  105.0345 C7H5O- 1 105.0346 -1.13
  107.9413 C2Cl2N- 1 107.9413 -0.44
  119.0502 C8H7O- 2 119.0502 0.01
  121.0295 C7H5O2- 2 121.0295 -0.02
  121.066 C8H9O- 2 121.0659 0.92
  123.0452 C7H7O2- 2 123.0452 0.79
  130.0427 C9H6O- 2 130.0424 1.9
  139.9937 C6H4O2S- 2 139.9937 -0.28
  144.0455 C9H6NO- 2 144.0455 -0.12
  145.0295 C9H5O2- 2 145.0295 0.19
  145.0661 C10H9O- 2 145.0659 1.46
  146.0247 C8H4NO2- 1 146.0248 -0.29
  149.0245 C8H5O3- 2 149.0244 0.55
  155.0173 C7H7O2S- 3 155.0172 0.36
  160.0402 C9H6NO2- 1 160.0404 -1.51
  168.9965 C7H5O3S- 3 168.9965 -0.05
  170.0042 C7H6O3S- 3 170.0043 -0.43
  173.0484 C10H7NO2- 1 173.0482 0.77
  184.0199 C8H8O3S- 3 184.02 -0.45
  185.0276 C8H9O3S- 3 185.0278 -0.75
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  63.9624 2650110.8 363
  78.9859 5564986.5 763
  82.9461 1433841.2 196
  88.0206 8556.2 1
  105.0345 220546.3 30
  107.9413 14198.7 1
  119.0502 7278727.5 999
  121.0295 1939001.8 266
  121.066 109829.5 15
  123.0452 9695.8 1
  130.0427 15795 2
  139.9937 101991.2 13
  144.0455 11948.8 1
  145.0295 17054.1 2
  145.0661 16485.2 2
  146.0247 19615.8 2
  149.0245 9360.2 1
  155.0173 463617.5 63
  160.0402 11460.6 1
  168.9965 2454228 336
  170.0042 207200 28
  173.0484 8923.4 1
  184.0199 12878.4 1
  185.0276 88085.8 12
//

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