ACCESSION: MSBNK-UFZ-WANA0178155BE0PH
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 1.658 min

MS$FOCUSED_ION: BASE_PEAK 291.1463
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4474248.5
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$SPLASH: splash10-0a4l-8900000000-1c1fcc6ba987b8ed7cb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.4
  67.0416 C4H5N+ 1 67.0417 -0.73
  80.0494 C5H6N+ 1 80.0495 -1.11
  92.0496 C6H6N+ 1 92.0495 1.46
  93.0448 C5H5N2+ 1 93.0447 0.57
  93.0574 C6H7N+ 1 93.0573 0.95
  94.0527 C5H6N2+ 1 94.0525 1.28
  95.0605 C5H7N2+ 1 95.0604 0.93
  108.0445 C6H6NO+ 1 108.0444 1.09
  110.0601 C6H8NO+ 1 110.06 0.86
  120.0558 C6H6N3+ 1 120.0556 1.46
  156.0116 C6H6NO2S+ 1 156.0114 1.41
  157.0068 C5H5N2O2S+ 1 157.0066 1.02
  169.0762 C11H9N2+ 1 169.076 1.16
  184.0872 C11H10N3+ 1 184.0869 1.34
  186.1029 C11H12N3+ 1 186.1026 2
  250.0647 C11H12N3O2S+ 1 250.0645 0.73
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0385 90091.4 72
  67.0416 4715.2 3
  80.0494 2828.8 2
  92.0496 1243113.2 999
  93.0448 39538.9 31
  93.0574 76360.1 61
  94.0527 125678.9 100
  95.0605 563121.1 452
  108.0445 1127181.5 905
  110.0601 55077.5 44
  120.0558 29308.2 23
  156.0116 590061.1 474
  157.0068 61936 49
  169.0762 6330.9 5
  184.0872 506358.5 406
  186.1029 5530.6 4
  250.0647 14317.3 11
//