ACCESSION: MSBNK-UFZ-WANA017811C9CFPH
RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0a4i-3910000000-e60d208fde2e76a7eaec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.93
  92.0496 C6H6N+ 1 92.0495 1.63
  93.0449 C5H5N2+ 1 93.0447 1.8
  93.0574 C6H7N+ 1 93.0573 1.44
  94.0527 C5H6N2+ 1 94.0525 1.68
  94.0653 C6H8N+ 1 94.0651 1.73
  95.0605 C5H7N2+ 1 95.0604 1.33
  108.0445 C6H6NO+ 1 108.0444 1.3
  110.0602 C6H8NO+ 1 110.06 1.69
  120.0558 C6H6N3+ 1 120.0556 1.52
  156.0116 C6H6NO2S+ 1 156.0114 1.61
  157.0068 C5H5N2O2S+ 1 157.0066 0.83
  184.0872 C11H10N3+ 1 184.0869 1.59
  186.1029 C11H12N3+ 1 186.1026 1.51
  232.0542 C11H10N3OS+ 1 232.0539 1.2
  250.0649 C11H12N3O2S+ 1 250.0645 1.59
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0385 8072.2 9
  92.0496 196190.9 234
  93.0449 3086.9 3
  93.0574 22364.3 26
  94.0527 23983.5 28
  94.0653 4306.6 5
  95.0605 262514.9 314
  108.0445 281647.1 336
  110.0602 2663.5 3
  120.0558 3455.7 4
  156.0116 835175.7 999
  157.0068 72972.8 87
  184.0872 354365.8 423
  186.1029 10524.4 12
  232.0542 2165.9 2
  250.0649 329312.9 393
//