ACCESSION: MSBNK-Eawag-EQ363457
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 120; 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 3634
CH$NAME: Thiamphenicol
CH$NAME: 2,2-dichloro-N-[1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H15Cl2NO5S
CH$EXACT_MASS: 355.00480
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O
CH$IUPAC: InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)
CH$LINK: CAS
3785-14-6
CH$LINK: PUBCHEM
CID:5433
CH$LINK: INCHIKEY
OTVAEFIXJLOWRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5240
AC$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 120 (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$CHROMATOGRAPHY: RETENTION_TIME 3.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 353.9974
MS$FOCUSED_ION: PRECURSOR_M/Z 353.9975
MS$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: splash10-03di-9300000000-1e825429f9a752e927d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.61
63.9625 O2S- 1 63.9624 0.8
77.0398 C6H5- 1 77.0397 1.38
78.986 CH3O2S- 1 78.9859 0.58
82.9461 CHCl2- 1 82.9461 0.62
84.0092 C3H2NO2- 1 84.0091 0.69
91.019 C6H3O- 2 91.0189 0.79
92.0267 C6H4O- 1 92.0268 -0.25
93.0346 C6H5O- 1 93.0346 -0.3
95.0139 C5H3O2- 1 95.0139 -0.03
105.0346 C7H5O- 2 105.0346 0.21
108.0218 C6H4O2- 2 108.0217 0.85
117.0348 C8H5O- 2 117.0346 1.55
119.0503 C8H7O- 2 119.0502 0.69
121.0296 C7H5O2- 2 121.0295 1.05
123.0453 C7H7O2- 2 123.0452 1.36
131.0376 C8H5NO- 1 131.0377 -0.17
139.9937 C6H4O2S- 2 139.9937 -0.49
145.0297 C9H5O2- 2 145.0295 1.01
148.0407 C8H6NO2- 1 148.0404 1.88
149.0246 C8H5O3- 2 149.0244 0.89
168.9968 C7H5O3S- 2 168.9965 1.78
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
56.9804 7693.2 1
63.9625 6794246.5 999
77.0398 23879.4 3
78.986 1299245.1 191
82.9461 103378.9 15
84.0092 26628.7 3
91.019 60514 8
92.0267 39533.9 5
93.0346 72349.3 10
95.0139 11733.8 1
105.0346 402234.7 59
108.0218 46970 6
117.0348 8743.8 1
119.0503 106275.5 15
121.0296 2253228 331
123.0453 33434.3 4
131.0376 7251.8 1
139.9937 8777.8 1
145.0297 29363.2 4
148.0407 13398.8 1
149.0246 64007.9 9
168.9968 31054.3 4
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