ACCESSION: MSBNK-UFZ-WANA017803B085PH
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 20%; 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$NAME: Sulfapyridine
CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁N₃O₂S
CH$EXACT_MASS: 249.057197592
CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1
CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
CH$LINK: CAS 144-83-2
CH$LINK: CHEBI 132842
CH$LINK: KEGG D02434
CH$LINK: PUBCHEM CID:5336
CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5145
CH$LINK: COMPTOX DTXSID3026067

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$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 1.744 min

MS$FOCUSED_ION: BASE_PEAK 250.0654
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4547338
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$SPLASH: splash10-0udi-0090000000-42c9919761dfe02e59da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0498 C6H6N+ 1 92.0495 3.18
  95.0607 C5H7N2+ 1 95.0604 3.24
  108.0448 C6H6NO+ 1 108.0444 3.42
  156.0118 C6H6NO2S+ 1 156.0114 2.85
  157.0071 C5H5N2O2S+ 1 157.0066 2.85
  184.0875 C11H10N3+ 1 184.0869 2.99
  250.065 C11H12N3O2S+ 1 250.0645 2.28
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  92.0498 5032.2 5
  95.0607 6510.3 7
  108.0448 7832.1 8
  156.0118 45431.9 50
  157.0071 3401.2 3
  184.0875 22019.7 24
  250.065 907150.2 999
//