ACCESSION: MSBNK-Eawag-EQ363458
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-03di-9100000000-4616ccdba17734970b6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9804 C2HS- 1 56.9804 -0.26
  63.9625 O2S- 1 63.9624 0.8
  65.0397 C5H5- 1 65.0397 0.87
  78.986 CH3O2S- 1 78.9859 0.46
  82.9462 CHCl2- 1 82.9461 1.22
  91.019 C6H3O- 1 91.0189 0.24
  92.0268 C6H4O- 2 92.0268 0.94
  93.0346 C6H5O- 1 93.0346 0.02
  95.0139 C5H3O2- 2 95.0139 0.81
  105.0347 C7H5O- 2 105.0346 0.68
  108.0218 C6H4O2- 2 108.0217 1.32
  117.0342 C8H5O- 1 117.0346 -3.4
  120.0218 C7H4O2- 2 120.0217 1.1
  121.0296 C7H5O2- 2 121.0295 0.8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.9804 9449 1
  63.9625 5557260 999
  65.0397 19463.9 3
  78.986 238653.3 42
  82.9462 18376.8 3
  91.019 36253.4 6
  92.0268 34162.9 6
  93.0346 82534.5 14
  95.0139 35195.9 6
  105.0347 62929.1 11
  108.0218 68948.1 12
  117.0342 7073 1
  120.0218 9878.2 1
  121.0296 636004.8 114
//