ACCESSION: MSBNK-Athens_Univ-AU102301
RECORD_TITLE: Sulfathiazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1023

CH$NAME: Sulfathiazole
CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₉N₃O₂S₂
CH$EXACT_MASS: 255.0136185
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.142 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 256.0147
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0090000000-f8cd825019e188631554
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
256.0153 C9H10N3O2S2+ 1 256.0209 -21.78
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
256.0153 2444128 999
//