ACCESSION: MSBNK-Athens_Univ-AU201002
RECORD_TITLE: N4-Acetylsulfathiazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2010

CH$NAME: N4-Acetylsulfathiazole
CH$NAME: Acetylsulfathiazole
CH$NAME: N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁N₃O₃S₂
CH$EXACT_MASS: 297.0241832
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1
CH$IUPAC: InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
CH$LINK: CAS 127-76-4
CH$LINK: CHEBI 83459
CH$LINK: PUBCHEM CID:67183
CH$LINK: INCHIKEY KXNXWINFSDKMHD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60527
CH$LINK: COMPTOX DTXSID40891439

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.1 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$FOCUSED_ION: BASE_PEAK 150.1114
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0315
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0002-0920000000-3a091a39d9632c654d8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0847 C4H11N3O2+ 1 133.0846 0.75
  134.0594 C8H8NO+ 2 134.0600 -4.77
  135.0613 C7[13]CH8NO+ 1 135.0632 14.07
  136.0744 C8H10NO+ 1 136.0757 -9.27
  150.0541 C8H8NO2+ 1 150.055 -5.9
  156.0094 C9H2NO2+ 2 156.008 8.79
  162.064 C8H8N3O+ 1 162.0662 -13.69
  182.0266 C8H8NO2S+ 2 182.027 -2.42
  198.0209 C8H8NO3S+ 3 198.0219 -5.02
  199.0243 C7[13]CH8NO3S+ 1 199.0258 -7.8
  200.0164 C11H6NOS+ 4 200.0165 -0.22
  232.0532 C11H10N3OS+ 1 232.0539 -2.91
  298.0307 C11H12N3O3S2+ 1 298.0315 -2.63
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  133.0847 520 29
  134.0594 4624 261
  135.0613 312 17
  136.0744 324 18
  150.0541 1180 66
  156.0094 756 42
  162.064 1128 63
  182.0266 628 35
  198.0209 17684 999
  199.0243 1348 76
  200.0164 632 35
  232.0532 352 19
  298.0307 6680 377
//