ACCESSION: MSBNK-Eawag-EQ363401
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0a4r-0009000000-c25d44973d172576bdf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.9453 CHCl2+ 1 82.945 3.47
  127.9663 C2H4Cl2NO+ 2 127.9664 -1.37
  146.0602 C9H8NO+ 1 146.06 0.82
  169.0318 C8H9O2S+ 2 169.0318 0.37
  198.0579 C9H12NO2S+ 2 198.0583 -2.35
  199.0421 C9H11O3S+ 2 199.0423 -1.01
  211.0424 C10H11O3S+ 2 211.0423 0.47
  229.0054 C10H9Cl2NO+ 1 229.0056 -0.61
  241.0057 C11H9Cl2NO+ 2 241.0056 0.66
  307.991 C11H12Cl2NO3S+ 1 307.9909 0.08
  319.9909 C12H12Cl2NO3S+ 1 319.9909 -0.14
  326.0015 C11H14Cl2NO4S+ 1 326.0015 -0.12
  338.0015 C12H14Cl2NO4S+ 1 338.0015 -0.03
  340.0168 C12H16Cl2NO4S+ 1 340.0172 -1.09
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  82.9453 76117.2 3
  127.9663 47409.8 2
  146.0602 23294.1 1
  169.0318 24117.9 1
  198.0579 79387.5 3
  199.0421 76019.9 3
  211.0424 243893.5 11
  229.0054 236011.8 11
  241.0057 2512874.5 121
  307.991 20598920 999
  319.9909 428801.7 20
  326.0015 202634.5 9
  338.0015 14934768 724
  340.0168 59967.2 2
//