ACCESSION: MSBNK-BAFG-CSL2311109808
RECORD_TITLE: Sulfamethazine; LC-ESI-QTOF; MS2; 120 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$NAME: Sulfamethazine
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₁₂H₁₄N₄O₂S
CH$EXACT_MASS: 278.0837
CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
CH$LINK: CAS 57-68-1
CH$LINK: INCHIKEY ASWVTGNCAZCNNR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 6.115 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 279.091
MS$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$SPLASH: splash10-014i-9000000000-034eac8ab476a2001e1f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42.0477 2.9 108
  43.0409 0.5 18
  51.0323 0.9 33
  52.0281 0.9 33
  54.0428 1.4 52
  63.0378 0.5 18
  65.0464 26.6 999
  66.0397 3.6 135
  67.0364 8.7 326
  68.0572 1.7 63
  74.02 0.7 26
  75.0301 0.4 15
  78.0385 1.5 56
  80.0555 12.7 476
  82.0717 0.5 18
  92.0537 1.9 71
  93.0606 0.9 33
  95.0644 6 225
  107.0625 0.5 18
  108.0465 0.6 22
//