ACCESSION: MSBNK-Eawag-EQ364151
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 355.9929
MS$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$SPLASH: splash10-000i-0419000000-5d34d5e379ce5fed7c4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9858 CH3O2S- 1 78.9859 -1.82
82.9458 CHCl2- 1 82.9461 -3.6
115.9908 C4H3ClNO- 2 115.9909 -0.13
119.0502 C8H7O- 2 119.0502 -0.24
121.0294 C7H5O2- 2 121.0295 -0.85
125.9518 C2H2Cl2NO- 1 125.9519 -0.34
151.9676 C4H4Cl2NO- 3 151.9675 0.11
153.0112 C8H6ClO- 2 153.0113 -0.43
170.0035 C7H6O3S- 1 170.0043 -4.84
183.012 C8H7O3S- 3 183.0121 -0.48
184.0199 C8H8O3S- 3 184.02 -0.18
185.0276 C8H9O3S- 3 185.0278 -0.8
200.0716 C12H10NO2- 1 200.0717 -0.66
216.9731 C8H6ClO3S- 3 216.9732 -0.49
218.9888 C8H8ClO3S- 3 218.9888 -0.12
224.0389 C10H10NO3S- 2 224.0387 0.77
227.0384 C10H11O4S- 1 227.0384 0.25
252.0339 C11H10NO4S- 1 252.0336 1.1
264.0336 C12H10NO4S- 1 264.0336 0.1
272.0399 C11H11FNO4S- 1 272.0398 0.33
300.0104 C12H11ClNO4S- 1 300.0103 0.27
335.9872 C12H12Cl2NO4S- 1 335.987 0.69
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
78.9858 83819.9 3
82.9458 33832 1
115.9908 51696.7 2
119.0502 3146534.5 124
121.0294 39692.8 1
125.9518 187940.3 7
151.9676 1539369.5 60
153.0112 103375.5 4
170.0035 36316.1 1
183.012 2099927.2 82
184.0199 200221.3 7
185.0276 4795729 189
200.0716 51877.7 2
216.9731 400755.8 15
218.9888 2825883 111
224.0389 76508.2 3
227.0384 713660.7 28
252.0339 120845.8 4
264.0336 510743.2 20
272.0399 549815.5 21
300.0104 214226.4 8
335.9872 25324180 999
//
