ACCESSION: EA018511
RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0385 1 C5H5+ 65.0386 -0.56
  68.0495 1 C4H6N+ 68.0495 -0.08
  78.0338 1 C5H4N+ 78.0338 -0.71
  80.0494 1 C5H6N+ 80.0495 -0.57
  92.0495 1 C6H6N+ 92.0495 0.16
  96.0444 1 C5H6NO+ 96.0444 -0.31
  100.0088 1 C3H4N2S+ 100.009 -1.91
  101.0168 1 C3H5N2S+ 101.0168 0.04
  108.0444 1 C6H6NO+ 108.0444 0.28
  110.0601 1 C6H8NO+ 110.06 0.27
  156.0113 1 C6H6NO2S+ 156.0114 -0.61
PK$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
