ACCESSION: MSBNK-BAFG-CSL2311108406
RECORD_TITLE: Sulfisoxazole; LC-ESI-QTOF; MS2; 70 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$NAME: Sulfisoxazole
CH$COMPOUND_CLASS: Antimicrobial; Metabolite; Pharmaceutical
CH$FORMULA: C₁₁H₁₃N₃O₃S
CH$EXACT_MASS: 267.0678
CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N
CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
CH$LINK: CAS 127-69-5
CH$LINK: INCHIKEY NHUHCSRWZMLRLA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 7.557 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 268.075
MS$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$SPLASH: splash10-014i-9100000000-7a7775e08201df748623
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0471 1.5 35
  44.0281 0.5 11
  44.0648 1.5 35
  55.0267 1.3 30
  65.0456 42.8 999
  66.0405 1.6 37
  68.0556 2.6 60
  71.0638 0.9 21
  80.0546 19.4 452
  92.0533 18.1 422
  93.0623 0.4 9
  96.0476 0.7 16
  108.0459 15.2 354
  113.0714 1.3 30
//