ACCESSION: MSBNK-Eawag-EQ364156
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-046r-9800000000-969849d170a5458f0cfb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.17
78.9859 CH3O2S- 1 78.9859 0.2
82.9461 CHCl2- 1 82.9461 -0.11
91.0192 C6H3O- 2 91.0189 2.55
93.0349 C6H5O- 2 93.0346 3.03
105.0345 C7H5O- 1 105.0346 -0.56
107.9414 C2Cl2N- 1 107.9413 0.67
119.0502 C8H7O- 2 119.0502 0.01
121.0295 C7H5O2- 2 121.0295 0.14
123.0453 C7H7O2- 2 123.0452 1.6
123.9988 C6H4OS- 2 123.9988 -0.12
130.0421 C9H6O- 1 130.0424 -2.33
139.9939 C6H4O2S- 2 139.9937 0.79
141.0014 C6H5O2S- 3 141.0016 -1.45
144.0455 C9H6NO- 2 144.0455 0.09
145.0294 C9H5O2- 2 145.0295 -0.92
146.0248 C8H4NO2- 1 146.0248 0.6
149.0245 C8H5O3- 2 149.0244 0.35
155.0172 C7H7O2S- 3 155.0172 -0.03
168.9965 C7H5O3S- 3 168.9965 0.07
170.0044 C7H6O3S- 3 170.0043 0.51
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
63.9625 3455439.2 999
78.9859 3026868.8 875
82.9461 890148.6 257
91.0192 12731.2 3
93.0349 10114.4 2
105.0345 448965.8 129
107.9414 7861.7 2
119.0502 2745771.5 793
121.0295 2308455.8 667
123.0453 32344.3 9
123.9988 12618.5 3
130.0421 10732.4 3
139.9939 98574.7 28
141.0014 8972.8 2
144.0455 33038.8 9
145.0294 10194.1 2
146.0248 11074.6 3
149.0245 49933.3 14
155.0172 110808.7 32
168.9965 684421.9 197
170.0044 9735.8 2
//
