ACCESSION: MSBNK-Eawag-EQ363454
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00or-7900000000-7b54789b2c04fa1df7ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.8
  68.0141 C3H2NO- 1 68.0142 -0.69
  70.0299 C3H4NO- 1 70.0298 0.75
  70.9462 Cl2H- 1 70.9461 2.13
  71.014 C3H3O2- 1 71.0139 1.79
  78.986 CH3O2S- 1 78.9859 0.71
  82.9461 CHCl2- 1 82.9461 0.74
  84.0091 C3H2NO2- 1 84.0091 0.1
  86.0248 C3H4NO2- 1 86.0248 0.21
  98.0249 C4H4NO2- 1 98.0248 1.71
  105.0344 C7H5O- 1 105.0346 -1.41
  117.0712 C9H9- 1 117.071 1.76
  119.0503 C8H7O- 2 119.0502 0.94
  121.0296 C7H5O2- 2 121.0295 0.72
  121.066 C8H9O- 2 121.0659 0.92
  126.936 C2HCl2O2- 1 126.9359 0.96
  130.0424 C9H6O- 2 130.0424 0.2
  131.0379 C8H5NO- 2 131.0377 2.04
  133.0534 C8H7NO- 1 133.0533 1.03
  139.994 C6H4O2S- 2 139.9937 1.44
  144.0458 C9H6NO- 2 144.0455 2.17
  145.066 C10H9O- 2 145.0659 0.7
  146.0374 C9H6O2- 2 146.0373 0.29
  148.0406 C8H6NO2- 1 148.0404 1.54
  149.0246 C8H5O3- 2 149.0244 1.29
  151.9938 C7H4O2S- 2 151.9937 0.01
  154.0096 C7H6O2S- 2 154.0094 1.43
  155.0174 C7H7O2S- 2 155.0172 1.14
  166.0093 C8H6O2S- 2 166.0094 -0.48
  168.9966 C7H5O3S- 2 168.9965 0.78
  170.0044 C7H6O3S- 2 170.0043 0.8
  179.005 C8H5NO2S- 1 179.0046 2.19
  181.033 C9H9O2S- 2 181.0329 0.86
  183.0122 C8H7O3S- 2 183.0121 0.55
  184.0198 C8H8O3S- 2 184.02 -0.84
  185.0278 C8H9O3S- 2 185.0278 0.22
  192.0126 C9H6NO2S- 1 192.0125 0.82
  194.0041 C9H6O3S- 2 194.0043 -1.15
  194.0281 C9H8NO2S- 1 194.0281 -0.02
  195.012 C9H7O3S- 2 195.0121 -0.51
  196.0079 C8H6NO3S- 1 196.0074 2.51
  197.0154 C8H7NO3S- 1 197.0152 0.75
  212.0387 C9H10NO3S- 1 212.0387 0.29
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  63.9625 2202725.5 291
  68.0141 8673.7 1
  70.0299 89096.9 11
  70.9462 12890 1
  71.014 40578.7 5
  78.986 7543294 999
  82.9461 760936.9 100
  84.0091 446882.1 59
  86.0248 72401.2 9
  98.0249 21877.2 2
  105.0344 111594.5 14
  117.0712 149160.6 19
  119.0503 4110791 544
  121.0296 1142770.8 151
  121.066 257752.9 34
  126.936 74938.8 9
  130.0424 83648.1 11
  131.0379 36167.3 4
  133.0534 57812.1 7
  139.994 69169.9 9
  144.0458 8082.6 1
  145.066 253126.3 33
  146.0374 70803.5 9
  148.0406 169478.2 22
  149.0246 9360 1
  151.9938 13513.7 1
  154.0096 36077.2 4
  155.0174 1021009.9 135
  166.0093 10775.7 1
  168.9966 3204752.2 424
  170.0044 486467.4 64
  179.005 23093.7 3
  181.033 116669.1 15
  183.0122 87017.8 11
  184.0198 88143.6 11
  185.0278 970700.2 128
  192.0126 15081.2 1
  194.0041 45234.6 5
  194.0281 42980.8 5
  195.012 69213.6 9
  196.0079 58036.6 7
  197.0154 294775.2 39
  212.0387 284503.6 37
//