ACCESSION: MSBNK-Eawag-EQ363452
RECORD_TITLE: Thiamphenicol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 3.5 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$SPLASH: splash10-000i-1940000000-e7f75285e9df752ea4bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.29
  70.0299 C3H4NO- 1 70.0298 1.32
  70.9462 Cl2H- 1 70.9461 1.28
  71.0139 C3H3O2- 1 71.0139 1.37
  78.9859 CH3O2S- 1 78.9859 0.08
  82.9461 CHCl2- 1 82.9461 0.49
  84.0091 C3H2NO2- 1 84.0091 -0.38
  86.0248 C3H4NO2- 1 86.0248 0.44
  98.0248 C4H4NO2- 1 98.0248 0.08
  114.0197 C4H4NO3- 1 114.0197 0.29
  117.071 C9H9- 1 117.071 0.31
  119.0503 C8H7O- 2 119.0502 0.52
  121.0296 C7H5O2- 2 121.0295 1.05
  121.066 C8H9O- 2 121.0659 0.92
  125.9519 C2H2Cl2NO- 1 125.9519 0.14
  126.936 C2HCl2O2- 1 126.9359 0.72
  134.0014 C4H5ClNO2- 2 134.0014 -0.3
  145.066 C10H9O- 2 145.0659 0.7
  155.0173 C7H7O2S- 2 155.0172 0.55
  156.082 C11H10N- 1 156.0819 1.07
  168.9965 C7H5O3S- 2 168.9965 0.24
  181.033 C9H9O2S- 2 181.0329 0.86
  183.0122 C8H7O3S- 2 183.0121 0.28
  184.02 C8H8O3S- 2 184.02 0.14
  185.0279 C8H9O3S- 2 185.0278 0.66
  194.0042 C9H6O3S- 2 194.0043 -0.53
  194.0284 C9H8NO2S- 1 194.0281 1.27
  195.0121 C9H7O3S- 2 195.0121 -0.1
  196.0439 C9H10NO2S- 1 196.0438 0.8
  197.0274 C9H9O3S- 2 197.0278 -1.92
  199.007 C8H7O4S- 2 199.0071 -0.22
  208.0438 C10H10NO2S- 1 208.0438 0.18
  209.0279 C10H9O3S- 2 209.0278 0.68
  212.0388 C9H10NO3S- 1 212.0387 0.77
  213.0227 C9H9O4S- 2 213.0227 0.03
  224.0388 C10H10NO3S- 1 224.0387 0.59
  240.0338 C10H10NO4S- 1 240.0336 0.82
  252.0337 C11H10NO4S- 2 252.0336 0.27
  254.0496 C11H12NO4S- 1 254.0493 1.53
  270.0443 C11H12NO5S- 1 270.0442 0.53
  282.0443 C12H12NO5S- 1 282.0442 0.4
  290.0262 C11H13ClNO4S- 1 290.0259 0.86
  353.9977 C12H14Cl2NO5S- 1 353.9975 0.39
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  63.9624 252523.9 27
  70.0299 66807.6 7
  70.9462 89563.6 9
  71.0139 40191.8 4
  78.9859 1553836.1 170
  82.9461 259786.2 28
  84.0091 475380.2 52
  86.0248 680075.1 74
  98.0248 186642.5 20
  114.0197 95140.1 10
  117.071 89789.6 9
  119.0503 2457366.5 269
  121.0296 33224.6 3
  121.066 10854.4 1
  125.9519 130256.4 14
  126.936 700077.9 76
  134.0014 14408.2 1
  145.066 1404456.6 154
  155.0173 131757.8 14
  156.082 34265.4 3
  168.9965 236086.6 25
  181.033 738885.6 81
  183.0122 1714660.2 188
  184.02 451313.8 49
  185.0279 9107414 999
  194.0042 88476.2 9
  194.0284 44965.1 4
  195.0121 71313.5 7
  196.0439 12021.3 1
  197.0274 60258.6 6
  199.007 70009.7 7
  208.0438 75024.2 8
  209.0279 1883174.1 206
  212.0388 1109688 121
  213.0227 13652.4 1
  224.0388 10570.8 1
  227.0385 1199437.125 131
  240.0338 1854621.2 203
  252.0337 326932.5 35
  254.0496 9810.7 1
  270.0443 351526.2 38
  282.0443 704365.2 77
  290.0262 1029389.8 112
  353.9977 519101.1 56
//