ACCESSION: MSBNK-Eawag-EA018505
RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 7500
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$SPLASH: splash10-0a4l-6900000000-94d2498bc052ec461bc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.87
  68.0494 C4H6N+ 1 68.0495 -0.82
  78.0338 C5H4N+ 1 78.0338 -0.46
  80.0493 C5H6N+ 1 80.0495 -1.94
  92.0495 C6H6N+ 1 92.0495 -0.17
  96.0445 C5H6NO+ 1 96.0444 1.56
  101.0168 C3H5N2S+ 1 101.0168 0.04
  108.0444 C6H6NO+ 1 108.0444 -0.28
  110.06 C6H8NO+ 1 110.06 -0.82
  120.0558 C6H6N3+ 1 120.0556 1.47
  156.0113 C6H6NO2S+ 1 156.0114 -0.42
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0385 44471.7 142
  68.0494 29670.1 95
  78.0338 4154.9 13
  80.0493 6268 20
  92.0495 209729.6 671
  96.0445 8485.3 27
  101.0168 36784.7 117
  108.0444 311834.7 999
  110.06 13952.2 44
  120.0558 3657.8 11
  156.0113 73569.1 235
//