ACCESSION: MSBNK-Eawag-EQ364154
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-016r-5900000000-a0a59f44409587a4a0b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 0.02
70.946 Cl2H- 1 70.9461 -0.83
78.9859 CH3O2S- 1 78.9859 0.08
82.9461 CHCl2- 1 82.9461 0.01
88.0204 C3H3FNO- 1 88.0204 -0.4
105.0343 C7H5O- 1 105.0346 -2.46
107.9413 C2Cl2N- 1 107.9413 -0.35
117.0711 C9H9- 1 117.071 1.42
119.0502 C8H7O- 2 119.0502 0.01
121.0295 C7H5O2- 2 121.0295 -0.02
121.0659 C8H9O- 2 121.0659 0.18
123.9987 C6H4OS- 2 123.9988 -0.76
130.0425 C9H6O- 2 130.0424 0.36
139.9937 C6H4O2S- 2 139.9937 -0.64
145.0292 C9H5O2- 1 145.0295 -2.16
145.0658 C10H9O- 2 145.0659 -0.4
146.0246 C8H4NO2- 1 146.0248 -0.84
151.9673 C4H4Cl2NO- 2 151.9675 -1.4
155.0173 C7H7O2S- 3 155.0172 0.49
157.0535 C10H7NO- 2 157.0533 1.45
160.0406 C9H6NO2- 1 160.0404 1.55
168.9965 C7H5O3S- 3 168.9965 -0.05
170.0043 C7H6O3S- 3 170.0043 -0.02
173.048 C10H7NO2- 1 173.0482 -1.14
181.033 C9H9O2S- 3 181.0329 0.58
183.0122 C8H7O3S- 3 183.0121 0.44
184.0198 C8H8O3S- 3 184.02 -1.05
185.0277 C8H9O3S- 3 185.0278 -0.43
193.9917 C8H4NO3S- 1 193.9917 -0.09
194.0041 C9H6O3S- 3 194.0043 -1.2
209.0153 C9H7NO3S- 1 209.0152 0.18
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
63.9624 1674536.5 134
70.946 13931.9 1
78.9859 8280745 666
82.9461 1777624.8 143
88.0204 18649.5 1
105.0343 81363.8 6
107.9413 63438.3 5
117.0711 70347.7 5
119.0502 12402526 999
121.0295 675854.7 54
121.0659 258097.8 20
123.9987 12449.1 1
130.0425 13633.5 1
139.9937 60538.4 4
145.0292 17028.3 1
145.0658 105073.8 8
146.0246 43315.5 3
151.9673 42545 3
155.0173 1067994.1 86
157.0535 22948.6 1
160.0406 12691.9 1
168.9965 3267007.2 263
170.0043 659186.9 53
173.048 49604.1 3
181.033 86082 6
183.0122 80790.9 6
184.0198 135418.6 10
185.0277 1567097.9 126
193.9917 20524.4 1
194.0041 16582.2 1
209.0153 22908 1
//
