ACCESSION: MSBNK-BAFG-CSL2311108618
RECORD_TITLE: Sulfamerazine; LC-ESI-QTOF; MS2; 50 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$NAME: Sulfamerazine
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₁₁H₁₂N₄O₂S
CH$EXACT_MASS: 264.0681
CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N
CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
CH$LINK: CAS 127-79-7
CH$LINK: INCHIKEY QPPBRPIAZZHUNT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.769 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 265.0754
MS$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$SPLASH: splash10-052f-9600000000-f9f2079d0e96bbec85cc
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0459 66.2 571
  66.0396 4.4 37
  67.0344 1.9 16
  68.0558 3.6 31
  80.0541 25.2 217
  81.0499 7.6 65
  92.0531 115.7 999
  93.0478 17.1 147
  94.0684 1.9 16
  108.0463 91.4 789
  110.0726 66.1 570
  156.0116 3.4 29
  172.0184 3 25
  182.0719 4.8 41
  184.0757 1.4 12
  199.0953 3.5 30
//