ACCESSION: MSBNK-Eawag-EQ363402
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 373.0381
MS$FOCUSED_ION: PRECURSOR_M/Z 356.0121
MS$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: splash10-0a6r-0379000000-3ba241fb2d9f7e9637e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.945 CHCl2+ 1 82.945 0.22
91.0543 C7H7+ 1 91.0542 0.7
103.0542 C8H7+ 1 103.0542 -0.26
107.0491 C7H7O+ 2 107.0491 -0.39
115.0542 C9H7+ 1 115.0542 -0.32
118.0647 C8H8N+ 1 118.0651 -4.03
119.0491 C8H7O+ 2 119.0491 -0.09
119.0726 C8H9N+ 1 119.073 -3.2
120.057 C8H8O+ 2 120.057 -0.14
127.9664 C2H4Cl2NO+ 2 127.9664 -0.12
130.0653 C9H8N+ 1 130.0651 1.11
131.0492 C9H7O+ 2 131.0491 0.6
132.057 C9H8O+ 2 132.057 0.33
133.0648 C9H9O+ 2 133.0648 -0.31
139.9666 C3H4Cl2NO+ 2 139.9664 1.03
146.0601 C9H8NO+ 1 146.06 0.48
150.0231 C9H7Cl+ 1 150.0231 0.4
155.026 C8H8ClO+ 2 155.0258 1.17
158.0602 C10H8NO+ 2 158.06 0.95
169.0318 C8H9O2S+ 2 169.0318 0.2
170.0601 C11H8NO+ 2 170.06 0.17
176.0263 C10H7ClN+ 2 176.0262 1.06
181.0316 C9H9O2S+ 2 181.0318 -1.03
193.0289 C10H8ClNO+ 2 193.0289 -0.22
197.0507 C9H11NO2S+ 1 197.0505 1.06
198.0584 C9H12NO2S+ 1 198.0583 0.47
199.0424 C9H11O3S+ 2 199.0423 0.09
206.0368 C11H9ClNO+ 2 206.0367 0.59
208.043 C10H10NO2S+ 1 208.0427 1.61
210.0584 C10H12NO2S+ 1 210.0583 0.21
211.0425 C10H11O3S+ 2 211.0423 0.7
212.0027 C10H8Cl2N+ 1 212.0028 -0.43
217.0086 C9H10ClO2S+ 2 217.0085 0.76
227.9978 C10H8Cl2NO+ 1 227.9977 0.28
229.0057 C10H9Cl2NO+ 1 229.0056 0.65
230.0134 C10H10Cl2NO+ 1 230.0134 0.11
236.038 C11H10NO3S+ 1 236.0376 1.73
241.0057 C11H9Cl2NO+ 2 241.0056 0.5
244.0195 C10H11ClNO2S+ 1 244.0194 0.56
254.0036 C11H9ClNO2S+ 1 254.0037 -0.33
272.0148 C11H11ClNO3S+ 1 272.0143 2.1
284.0147 C12H11ClNO3S+ 1 284.0143 1.38
289.9805 C11H10Cl2NO2S+ 1 289.9804 0.48
307.991 C11H12Cl2NO3S+ 1 307.9909 0.08
319.9908 C12H12Cl2NO3S+ 1 319.9909 -0.33
326.0015 C11H14Cl2NO4S+ 1 326.0015 0.06
338.0019 C12H14Cl2NO4S+ 1 338.0015 1.03
340.0168 C12H16Cl2NO4S+ 1 340.0172 -0.91
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
82.945 150582.5 8
91.0543 27176.8 1
103.0542 39517.3 2
107.0491 78631.4 4
115.0542 24612 1
118.0647 51493.9 2
119.0491 42227.2 2
119.0726 60895.2 3
120.057 66783.4 3
127.9664 175152.2 9
130.0653 29516.7 1
131.0492 54506.9 3
132.057 279057.1 15
133.0648 47529 2
139.9666 43534.5 2
146.0601 650032.8 36
150.0231 172960.8 9
155.026 46761.5 2
158.0602 26129.1 1
169.0318 89922.6 5
170.0601 67847.5 3
176.0263 64330 3
181.0316 56209 3
193.0289 85145.6 4
197.0507 171155.5 9
198.0584 4961544.5 280
199.0424 188007.4 10
206.0368 363416.6 20
208.043 90164.8 5
210.0584 170344.6 9
211.0425 379859.8 21
212.0027 31458.7 1
217.0086 215027.6 12
227.9978 101829.4 5
229.0057 10037468 566
230.0134 36442.1 2
236.038 34449.3 1
241.0057 3638944.2 205
244.0195 55907.9 3
254.0036 87989.1 4
272.0148 50639.1 2
284.0147 42627.7 2
289.9805 114585.6 6
307.991 17697232 999
319.9908 141654.5 7
326.0015 277351.1 15
338.0019 108097.8 6
340.0168 42178.3 2
//
