ACCESSION: MSBNK-BAFG-CSL2311108491
RECORD_TITLE: Sulfapyridine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Sulfapyridine
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₁₁H₁₁N₃O₂S
CH$EXACT_MASS: 249.0572
CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N
CH$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: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.55 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a5c-9800000000-8ab0ae86198be6aa460e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0451 21.9 352
  66.0389 1.3 20
  67.0477 3.1 49
  78.0363 4.8 77
  80.0525 8.8 141
  92.051 62 999
  93.0463 2.5 40
  93.057 3.9 62
  94.0528 6.8 109
  95.0609 24.9 401
  108.0437 54.4 876
  140.0476 1.3 20
  156.0085 24 386
  157.0035 2.5 40
  157.0711 0.9 14
  166.0549 0.6 9
  167.0572 7.7 124
  168.0635 2.4 38
  182.0701 0.6 9
  183.0745 2.7 43
  184.0827 30.5 491
  250.0568 4.8 77
//