ACCESSION: MSBNK-Eawag-EA018512
RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-052f-9700000000-4ec9e7d8c2f2d5e27a13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.25
  68.0495 C4H6N+ 1 68.0495 -0.08
  78.0338 C5H4N+ 1 78.0338 -0.46
  80.0496 C5H6N+ 1 80.0495 1.18
  92.0495 C6H6N+ 1 92.0495 0.16
  100.0091 C3H4N2S+ 1 100.009 1.39
  101.0168 C3H5N2S+ 1 101.0168 -0.25
  108.0444 C6H6NO+ 1 108.0444 -0.09
  110.0601 C6H8NO+ 1 110.06 0.18
  120.0556 C6H6N3+ 1 120.0556 0.14
  156.0112 C6H6NO2S+ 1 156.0114 -0.87
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0386 69603.3 420
  68.0495 13255.6 80
  78.0338 1933.9 11
  80.0496 4452.6 26
  92.0495 165315.7 999
  100.0091 3184 19
  101.0168 23731.4 143
  108.0444 147678.2 892
  110.0601 17762.3 107
  120.0556 2821.3 17
  156.0112 4086.9 24
//