ACCESSION: MSBNK-Eawag-EQ364153
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0170-2900000000-dfdf2852f95261275e74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.45
70.9462 Cl2H- 1 70.9461 2.27
78.9859 CH3O2S- 1 78.9859 0.2
82.9461 CHCl2- 1 82.9461 0.01
88.0204 C3H3FNO- 1 88.0204 -0.63
107.9413 C2Cl2N- 1 107.9413 -0.07
115.9908 C4H3ClNO- 2 115.9909 -0.65
117.0709 C9H9- 1 117.071 -0.72
119.0503 C8H7O- 2 119.0502 0.1
121.0295 C7H5O2- 2 121.0295 -0.02
121.0659 C8H9O- 2 121.0659 0.1
126.9356 C2HCl2O2- 1 126.9359 -2.51
145.0659 C10H9O- 2 145.0659 0.01
151.9676 C4H4Cl2NO- 3 151.9675 0.18
155.0173 C7H7O2S- 3 155.0172 0.49
157.0533 C10H7NO- 2 157.0533 0.11
168.9965 C7H5O3S- 3 168.9965 -0.05
170.0043 C7H6O3S- 3 170.0043 -0.08
173.0483 C10H7NO2- 1 173.0482 0.36
181.033 C9H9O2S- 3 181.0329 0.92
183.0121 C8H7O3S- 3 183.0121 -0.32
184.0198 C8H8O3S- 3 184.02 -0.62
185.0278 C8H9O3S- 3 185.0278 0.17
194.0042 C9H6O3S- 3 194.0043 -0.84
197.028 C9H9O3S- 4 197.0278 1.02
199.0072 C8H7O4S- 3 199.0071 0.79
200.0724 C12H10NO2- 2 200.0717 3.44
209.0155 C9H7NO3S- 2 209.0152 1.18
209.0277 C10H9O3S- 2 209.0278 -0.42
221.028 C11H9O3S- 3 221.0278 0.91
224.0385 C10H10NO3S- 1 224.0387 -0.61
227.0383 C10H11O4S- 1 227.0384 -0.15
252.0338 C11H10NO4S- 1 252.0336 0.78
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
63.9624 628313.1 54
70.9462 13720.5 1
78.9859 7389600.5 639
82.9461 1181534 102
88.0204 146378.1 12
107.9413 93571.9 8
115.9908 12514.4 1
117.0709 67617.6 5
119.0503 11549956 999
121.0295 114527.8 9
121.0659 232357.9 20
126.9356 12203.8 1
145.0659 292035.2 25
151.9676 511562.8 44
155.0173 814008.6 70
157.0533 16366.2 1
168.9965 1414893.2 122
170.0043 441232 38
173.0483 61599 5
181.033 270017 23
183.0121 822396.4 71
184.0198 228371.7 19
185.0278 11293813 976
194.0042 64757.7 5
197.028 14051.3 1
199.0072 13357.6 1
200.0724 13790.9 1
209.0155 104915.7 9
209.0277 259830.6 22
221.028 53593.7 4
224.0385 109086.7 9
227.0383 47523 4
252.0338 77073.3 6
//
