ACCESSION: MSBNK-BAFG-CSL23111019230
RECORD_TITLE: Sulfanilamide; LC-ESI-QTOF; MS2; 60 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$NAME: Sulfanilamide
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₆H₈N₂O₂S
CH$EXACT_MASS: 172.0306
CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N
CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
CH$LINK: CAS 63-74-1
CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3.091 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 173.0379
MS$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$SPLASH: splash10-0fvi-9000000000-24d11b3186f7bae36fea
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  37.0056 0.5 56
  38.0138 0.4 45
  39.0218 3.2 363
  49.0067 0.7 79
  50.0137 8.8 999
  51.0213 0.5 56
  65.037 4.5 510
  66.0448 3.9 442
  74.0142 3.6 408
  75.0211 4.6 522
  76.0293 8.1 919
  80.0481 0.7 79
  92.0478 1.8 204
  93.0556 2.6 295
//