ACCESSION: MSBNK-BAFG-CSL23111010229
RECORD_TITLE: Sulfasalazine; 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$NAME: Sulfasalazine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₁₄N₄O₅S
CH$EXACT_MASS: 398.0685
CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O
CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)
CH$LINK: CAS 599-79-1
CH$LINK: INCHIKEY OQANPHBRHBJGNZ-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 9.217 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 399.0758
MS$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$SPLASH: splash10-014l-8900000000-56fce8efa65ef134a619
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  63.0308 2.7 74
  66.0429 0.5 13
  67.049 17.7 488
  76.037 2.1 57
  77.0447 2.2 60
  78.0396 1.5 41
  80.0177 1.2 33
  81.0391 5.7 157
  89.0427 0.7 19
  91.0225 30.6 844
  93.0498 1.5 41
  94.0567 20.6 568
  102.041 0.6 16
  107.0158 0.8 22
  109.0309 1.1 30
  113.0407 0.5 13
  119.0158 36.2 999
  127.0566 1.5 41
  128.0505 1 27
  129.0462 1.4 38
  134.0242 0.7 19
  134.0296 0.5 13
  137.0256 10.1 278
  139.056 6.3 173
  140.0503 1.7 46
  147.0215 2.7 74
  149.0391 0.7 19
  154.0589 0.4 11
  155.0582 3.6 99
  156.0441 0.6 16
  156.0669 1.2 33
  157.0742 2.3 63
  165.0298 1.4 38
  166.0542 0.8 22
  167.0614 1.4 38
  168.0707 4.1 113
  169.0768 3.4 93
  170.0447 0.5 13
  170.0864 0.9 24
  180.0564 0.7 19
  181.062 0.5 13
  183.0558 0.9 24
  185.0345 1.7 46
  185.0709 0.5 13
  211.0499 0.7 19
  223.0414 0.5 13
  229.079 0.5 13
  239.0406 1 27
//