ACCESSION: MSBNK-Eawag-EQ363456
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-03mi-9600000000-c4b7915827523bb164bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.8
65.0397 C5H5- 1 65.0397 1.02
70.0299 C3H4NO- 1 70.0298 0.32
77.0398 C6H5- 1 77.0397 2.16
78.986 CH3O2S- 1 78.9859 0.84
82.9462 CHCl2- 1 82.9461 0.86
84.0091 C3H2NO2- 1 84.0091 -0.02
91.019 C6H3O- 2 91.0189 0.9
92.0268 C6H4O- 1 92.0268 0.18
93.0345 C6H5O- 1 93.0346 -0.63
105.0346 C7H5O- 2 105.0346 0.4
106.0425 C7H6O- 2 106.0424 0.91
108.0216 C6H4O2- 1 108.0217 -0.72
116.0507 C8H6N- 1 116.0506 1.1
117.0345 C8H5O- 2 117.0346 -0.5
119.0503 C8H7O- 2 119.0502 0.77
121.0296 C7H5O2- 2 121.0295 1.05
123.0452 C7H7O2- 2 123.0452 0.3
123.9987 C6H4OS- 1 123.9988 -1.08
128.0507 C9H6N- 2 128.0506 1.15
130.0424 C9H6O- 2 130.0424 -0.03
131.0376 C8H5NO- 1 131.0377 -0.4
132.0217 C8H4O2- 2 132.0217 -0.06
133.0534 C8H7NO- 1 133.0533 0.96
139.9939 C6H4O2S- 2 139.9937 1.36
144.0457 C9H6NO- 2 144.0455 1.27
145.0296 C9H5O2- 2 145.0295 0.46
148.0406 C8H6NO2- 1 148.0404 1.2
149.0246 C8H5O3- 2 149.0244 1.29
150.9861 C7H3O2S- 2 150.9859 1.23
151.9938 C7H4O2S- 2 151.9937 0.14
155.0174 C7H7O2S- 2 155.0172 1.26
168.9966 C7H5O3S- 2 168.9965 0.96
170.0044 C7H6O3S- 2 170.0043 0.27
197.0156 C8H7NO3S- 1 197.0152 2.02
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
63.9625 5186357 999
65.0397 7880.5 1
70.0299 7041.8 1
77.0398 23292.3 4
78.986 4249797 818
82.9462 317163.9 61
84.0091 141776.8 27
91.019 28352.2 5
92.0268 11944.9 2
93.0345 50286.7 9
105.0346 574354.9 110
106.0425 10781.1 2
108.0216 9589.2 1
116.0507 8657.1 1
117.0345 13818.8 2
119.0503 1189179.2 229
121.0296 3757610.8 723
123.0452 58687.8 11
123.9987 32532.7 6
128.0507 9734.7 1
130.0424 37708.2 7
131.0376 57603.1 11
132.0217 25460.6 4
133.0534 69901 13
139.9939 116259.5 22
144.0457 12603.6 2
145.0296 52055.8 10
148.0406 103489.4 19
149.0246 72811.7 14
150.9861 6253.2 1
151.9938 11312.1 2
155.0174 177496.1 34
168.9966 910007.4 175
170.0044 10374.7 1
197.0156 11617.6 2
//
