ACCESSION: MSBNK-UFZ-WANA0178213166PH
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-052f-9600000000-f77b22c6ecb188d26e21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.27
  67.0416 C4H5N+ 1 67.0417 -1.06
  80.0495 C5H6N+ 1 80.0495 0.56
  92.0496 C6H6N+ 1 92.0495 1.45
  93.0448 C5H5N2+ 1 93.0447 0.8
  93.0574 C6H7N+ 1 93.0573 1.02
  94.0527 C5H6N2+ 1 94.0525 1.27
  95.0605 C5H7N2+ 1 95.0604 1.01
  96.0444 C5H6NO+ 1 96.0444 0.57
  108.0445 C6H6NO+ 1 108.0444 1.22
  110.0601 C6H8NO+ 1 110.06 0.85
  120.0558 C6H6N3+ 1 120.0556 1.08
  140.0167 C6H6NOS+ 1 140.0165 1.41
  156.0116 C6H6NO2S+ 1 156.0114 1.52
  157.0069 C5H5N2O2S+ 1 157.0066 1.91
  167.0607 C11H7N2+ 1 167.0604 2.15
  168.0687 C11H8N2+ 1 168.0682 2.96
  169.0766 C11H9N2+ 1 169.076 3.4
  183.0796 C11H9N3+ 1 183.0791 2.6
  184.0872 C11H10N3+ 1 184.0869 1.59
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0385 149634.5 98
  67.0416 12184.3 8
  80.0495 13207.8 8
  92.0496 1518547.2 999
  93.0448 60724.7 39
  93.0574 86215.4 56
  94.0527 145885.1 95
  95.0605 567219.2 373
  96.0444 2890.6 1
  108.0445 1162667.1 764
  110.0601 101400.1 66
  120.0558 31015.6 20
  140.0167 3085.8 2
  156.0116 194760.4 128
  157.0069 30092.8 19
  167.0607 34951.7 22
  168.0687 6790.1 4
  169.0766 7027.8 4
  183.0796 8678.3 5
  184.0872 382439.2 251
//