ACCESSION: EA018510
RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.05
  68.0494 1 C4H6N+ 68.0495 -0.67
  80.0494 1 C5H6N+ 80.0495 -0.44
  92.0495 1 C6H6N+ 92.0495 0.05
  96.0443 1 C5H6NO+ 96.0444 -0.73
  101.0167 1 C3H5N2S+ 101.0168 -0.55
  108.0444 1 C6H6NO+ 108.0444 0.28
  156.0114 1 C6H6NO2S+ 156.0114 0.09
  190.0429 1 C9H8N3S+ 190.0433 -2.45
  256.0212 1 C9H10N3O2S2+ 256.0209 1.11
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0386 16014 68
  68.0494 11861.9 50
  80.0494 2717.2 11
  92.0495 108892.3 466
  96.0443 3267.1 14
  101.0167 26858.8 115
  108.0444 205683.3 881
  156.0114 233096.7 999
  190.0429 2859.5 12
  256.0212 8279.9 35
