ACCESSION: MSBNK-UFZ-WANA017825AF82PH
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 1.683 min

MS$FOCUSED_ION: BASE_PEAK 250.0655
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8514793
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$SPLASH: splash10-052f-9400000000-7a02d6f2b6f962e37f50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.5
  66.0338 C4H4N+ 1 66.0338 -0.68
  67.0416 C4H5N+ 1 67.0417 -1.29
  78.0338 C5H4N+ 1 78.0338 0.24
  80.0495 C5H6N+ 1 80.0495 0.56
  92.0496 C6H6N+ 1 92.0495 1.28
  93.0448 C5H5N2+ 1 93.0447 0.8
  93.0574 C6H7N+ 1 93.0573 0.61
  94.0526 C5H6N2+ 1 94.0525 1.02
  95.0604 C5H7N2+ 1 95.0604 0.77
  96.0445 C5H6NO+ 1 96.0444 0.88
  108.0445 C6H6NO+ 1 108.0444 1.08
  110.0601 C6H8NO+ 1 110.06 0.78
  120.0558 C6H6N3+ 1 120.0556 1.65
  156.0114 C6H6NO2S+ 1 156.0114 -0.14
  157.0764 C10H9N2+ 1 157.076 2.47
  167.0606 C11H7N2+ 1 167.0604 1.6
  168.0684 C11H8N2+ 1 168.0682 1.24
  169.0766 C11H9N2+ 1 169.076 3.31
  183.0793 C11H9N3+ 1 183.0791 1.35
  184.0871 C11H10N3+ 1 184.0869 1.1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0385 442830.8 341
  66.0338 6964.6 5
  67.0416 53589.2 41
  78.0338 16241.2 12
  80.0495 91216.4 70
  92.0496 1295871.6 999
  93.0448 49492 38
  93.0574 89885.4 69
  94.0526 131932.1 101
  95.0604 463526.4 357
  96.0445 19851.3 15
  108.0445 862035.7 664
  110.0601 113911.1 87
  120.0558 17755 13
  156.0114 11862.4 9
  157.0764 12812.9 9
  167.0606 97081.3 74
  168.0684 27747.6 21
  169.0766 3899.1 3
  183.0793 32160.2 24
  184.0871 147706.6 113
//