ACCESSION: MSBNK-BAFG-CSL2311109138
RECORD_TITLE: Sulfadiazine; 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$NAME: Sulfadiazine
CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
CH$FORMULA: C₁₀H₁₀N₄O₂S
CH$EXACT_MASS: 250.0524
CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
CH$LINK: CAS 68-35-9
CH$LINK: INCHIKEY SEEPANYCNGTZFQ-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 5.24 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 251.0597
MS$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$SPLASH: splash10-05mo-9300000000-2752176fa8e7b3c35426
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.046 62.7 664
  66.0425 1.9 20
  67.0364 2 21
  69.0496 1.3 13
  79.0328 5.2 55
  80.0544 26.5 280
  92.0526 94.3 999
  93.0595 3.1 32
  94.0673 2.9 30
  96.0582 31.5 333
  108.0458 71.1 753
  156.0109 2.2 23
  168.054 3 31
  185.0808 1.6 16
//