ACCESSION: MSBNK-UFZ-WANA235213D9F1PH
RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 255.013618528
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.721 min

MS$FOCUSED_ION: BASE_PEAK 157.0357
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3837261.5
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 3.11.2

PK$SPLASH: splash10-0a4i-4900000000-a2f51d2d1a9a3f6d988b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.89
  80.0499 C5H6N+ 1 80.0495 4.7
  92.0499 C6H6N+ 1 92.0495 4.45
  100.0094 C3H4N2S+ 1 100.009 4.02
  101.0172 C3H5N2S+ 1 101.0168 4.27
  108.0448 C6H6NO+ 1 108.0444 4.2
  110.0605 C6H8NO+ 1 110.06 3.91
  120.0561 C6H6N3+ 1 120.0556 4.06
  133.9599 C2H2N2OS2+ 1 133.9603 -2.71
  140.0168 C6H6NOS+ 1 140.0165 2.58
  156.012 C6H6NO2S+ 1 156.0114 4.15
  162.9633 C3H3N2O2S2+ 1 162.963 1.6
  256.0222 C9H10N3O2S2+ 1 256.0209 4.93
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0387 28121.9 55
  80.0499 1273.9 2
  92.0499 445581.3 882
  100.0094 4295.7 8
  101.0172 66746.1 132
  108.0448 450763.1 892
  110.0605 13417.1 26
  120.0561 10141.3 20
  133.9599 4897.4 9
  140.0168 3267.6 6
  156.012 504678.9 999
  162.9633 3232.6 6
  256.0222 3409 6
//