ACCESSION: MSBNK-Eawag-EA018511
RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 185

CH$NAME: Sulfathiazole
CH$NAME: 4-Amino-N-2-thiazolylbenzenesulfonamide
CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉N₃O₂S₂
CH$EXACT_MASS: 255.0136
CH$SMILES: c1(S(Nc2nccs2)(=O)=O)ccc(N)cc1
CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
CH$LINK: CAS 72-14-0
CH$LINK: CHEBI 9337
CH$LINK: KEGG C11169
CH$LINK: PUBCHEM CID:5340
CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5148
CH$LINK: COMPTOX DTXSID8026068

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 2.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.0215
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a4l-6900000000-8b7994467e53f12a507d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.56
  68.0495 C4H6N+ 1 68.0495 -0.08
  78.0338 C5H4N+ 1 78.0338 -0.71
  80.0494 C5H6N+ 1 80.0495 -0.57
  92.0495 C6H6N+ 1 92.0495 0.16
  96.0444 C5H6NO+ 1 96.0444 -0.31
  100.0088 C3H4N2S+ 1 100.009 -1.91
  101.0168 C3H5N2S+ 1 101.0168 0.04
  108.0444 C6H6NO+ 1 108.0444 0.28
  110.0601 C6H8NO+ 1 110.06 0.27
  156.0113 C6H6NO2S+ 1 156.0114 -0.61
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0385 34900.4 167
  68.0495 24146.4 115
  78.0338 2122.5 10
  80.0494 3800.2 18
  92.0495 150413.4 721
  96.0444 2699.1 12
  100.0088 2789.1 13
  101.0168 25110.2 120
  108.0444 208130.6 999
  110.0601 12944.8 62
  156.0113 47400.6 227
//