ACCESSION: MSBNK-Eawag-EQ363455
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-02di-9800000000-ecfb29ac1acfa7e5b355
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.8
70.0299 C3H4NO- 1 70.0298 1.04
70.9461 Cl2H- 1 70.9461 0.01
71.014 C3H3O2- 1 71.0139 1.79
78.986 CH3O2S- 1 78.9859 0.84
82.9461 CHCl2- 1 82.9461 0.62
84.0091 C3H2NO2- 1 84.0091 0.1
86.0248 C3H4NO2- 1 86.0248 1.02
92.0268 C6H4O- 1 92.0268 -0.14
93.0345 C6H5O- 1 93.0346 -0.73
95.014 C5H3O2- 2 95.0139 1.65
105.0346 C7H5O- 2 105.0346 0.11
108.0218 C6H4O2- 2 108.0217 1.32
116.0505 C8H6N- 1 116.0506 -0.37
117.035 C8H5O- 2 117.0346 3.52
117.071 C9H9- 1 117.071 0.31
119.0503 C8H7O- 2 119.0502 0.85
120.0216 C7H4O2- 2 120.0217 -0.23
121.0296 C7H5O2- 2 121.0295 0.88
123.0452 C7H7O2- 2 123.0452 0.54
123.999 C6H4OS- 2 123.9988 1.26
128.0507 C9H6N- 2 128.0506 1.15
130.0423 C9H6O- 2 130.0424 -0.56
131.0377 C8H5NO- 1 131.0377 -0.09
132.0218 C8H4O2- 2 132.0217 0.62
133.0533 C8H7NO- 1 133.0533 -0.09
139.9939 C6H4O2S- 2 139.9937 1.22
144.0456 C9H6NO- 2 144.0455 0.92
145.0297 C9H5O2- 2 145.0295 1.29
145.0659 C10H9O- 2 145.0659 0.22
146.0375 C9H6O2- 2 146.0373 1.25
148.0406 C8H6NO2- 1 148.0404 1.34
149.0246 C8H5O3- 2 149.0244 1.09
150.986 C7H3O2S- 2 150.9859 0.37
154.0095 C7H6O2S- 2 154.0094 0.79
155.0174 C7H7O2S- 2 155.0172 1.26
168.9966 C7H5O3S- 2 168.9965 0.96
170.0044 C7H6O3S- 2 170.0043 0.8
179.0048 C8H5NO2S- 1 179.0046 1.07
183.0123 C8H7O3S- 2 183.0121 0.94
184.0198 C8H8O3S- 2 184.02 -1.11
185.0277 C8H9O3S- 2 185.0278 -0.26
194.0281 C9H8NO2S- 1 194.0281 -0.38
196.0079 C8H6NO3S- 1 196.0074 2.56
197.0153 C8H7NO3S- 1 197.0152 0.39
199.0071 C8H7O4S- 2 199.0071 0.03
212.0392 C9H10NO3S- 1 212.0387 2.46
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
63.9625 3411892.8 573
70.0299 42758.1 7
70.9461 10514.7 1
71.014 13307.5 2
78.986 5947041 999
82.9461 562934.2 94
84.0091 268628.4 45
86.0248 14384.4 2
92.0268 14305.2 2
93.0345 10402 1
95.014 13821.5 2
105.0346 321717.4 54
108.0218 27870.6 4
116.0505 9319 1
117.035 6951.7 1
117.071 13988.3 2
119.0503 2539383 426
120.0216 7527 1
121.0296 2710084.8 455
123.0452 23716.8 3
123.999 43525.7 7
128.0507 8554.2 1
130.0423 78983.9 13
131.0377 47701.5 8
132.0218 8767.7 1
133.0533 111364.5 18
139.9939 104592.6 17
144.0456 9533.7 1
145.0297 32939.2 5
145.0659 38203.6 6
146.0375 33344.2 5
148.0406 197310.6 33
149.0246 46672.3 7
150.986 9567.6 1
154.0095 22201.2 3
155.0174 585300.2 98
168.9966 2521655.2 423
170.0044 150494.7 25
179.0048 7737.7 1
183.0123 12719.8 2
184.0198 9850.3 1
185.0277 67491.8 11
194.0281 8623.2 1
196.0079 29547.7 4
197.0153 105131.9 17
199.0071 7315.2 1
212.0392 6508.3 1
//
