ACCESSION: MSBNK-Eawag-EQ364152
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-000i-0900000000-600a2c5a5f4186597500
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9623 O2S- 1 63.9624 -1.86
70.9461 Cl2H- 1 70.9461 0.86
78.9859 CH3O2S- 1 78.9859 -0.3
82.9461 CHCl2- 1 82.9461 -0.11
88.0204 C3H3FNO- 1 88.0204 0.05
107.9414 C2Cl2N- 1 107.9413 1.04
115.9908 C4H3ClNO- 2 115.9909 -0.56
119.0503 C8H7O- 2 119.0502 0.1
121.0295 C7H5O2- 2 121.0295 -0.02
125.9519 C2H2Cl2NO- 1 125.9519 0.06
126.9359 C2HCl2O2- 1 126.9359 -0.14
145.0659 C10H9O- 2 145.0659 -0.13
151.9676 C4H4Cl2NO- 3 151.9675 0.31
155.0173 C7H7O2S- 3 155.0172 0.49
168.9964 C7H5O3S- 3 168.9965 -0.76
170.004 C7H6O3S- 3 170.0043 -2.08
181.0329 C9H9O2S- 3 181.0329 0.42
183.0121 C8H7O3S- 3 183.0121 -0.05
184.0199 C8H8O3S- 3 184.02 -0.29
185.0278 C8H9O3S- 3 185.0278 0.06
199.0069 C8H7O4S- 3 199.0071 -0.62
200.0718 C12H10NO2- 1 200.0717 0.54
209.0278 C10H9O3S- 2 209.0278 0.1
216.973 C8H6ClO3S- 3 216.9732 -0.63
218.9887 C8H8ClO3S- 3 218.9888 -0.35
221.0275 C11H9O3S- 2 221.0278 -1.44
224.0388 C10H10NO3S- 2 224.0387 0.32
227.0384 C10H11O4S- 1 227.0384 0.25
252.0336 C11H10NO4S- 1 252.0336 -0.17
264.0336 C12H10NO4S- 1 264.0336 -0.01
272.0395 C11H11FNO4S- 1 272.0398 -1.36
335.987 C12H12Cl2NO4S- 1 335.987 0.16
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
63.9623 78653.6 3
70.9461 46007.3 2
78.9859 1326139.2 61
82.9461 325705.8 15
88.0204 221732.1 10
107.9414 95916.4 4
115.9908 59346.7 2
119.0503 8736128 402
121.0295 101900.1 4
125.9519 165529.1 7
126.9359 48992.5 2
145.0659 259303.7 11
151.9676 2317759.2 106
155.0173 189363.3 8
168.9964 213101.1 9
170.004 44120.1 2
181.0329 125293.3 5
183.0121 4435899.5 204
184.0199 581508.1 26
185.0278 21662396 999
199.0069 49408.4 2
200.0718 73117.1 3
209.0278 424144.8 19
216.973 54781.8 2
218.9887 113565.7 5
221.0275 82012.5 3
224.0388 215108.5 9
227.0384 632043.6 29
252.0336 430191.4 19
264.0336 209582.6 9
272.0395 130992.3 6
335.987 347504.2 16
//
