ACCESSION: MSBNK-BAFG-CSL23111010232
RECORD_TITLE: Sulfasalazine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-01c0-1594000000-e4f826a1f086ba3a9677
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  67.0493 2.7 29
  77.0431 1 10
  91.0226 7.8 84
  93.0481 1.6 17
  94.0565 18.5 200
  95.0641 1.4 15
  105.0472 1.1 11
  119.0153 32.2 348
  137.0255 5.2 56
  139.055 10.1 109
  140.0619 1.3 14
  147.0201 26.5 286
  155.0574 1.6 17
  157.0082 2.2 23
  157.077 2.9 31
  165.0305 18.9 204
  167.0581 3.6 38
  168.0661 3.3 35
  169.0767 5.4 58
  170.084 1.5 16
  183.071 1.1 11
  185.0711 4.8 51
  186.0554 1.7 18
  195.0524 3.4 36
  197.0707 2 21
  211.0533 2.6 28
  213.0654 36.3 392
  223.0499 92.4 999
  224.0564 9.3 100
  225.0594 2.7 29
  226.0597 4.1 44
  231.0942 1 10
  234.0449 2.3 24
  239.0454 32.1 347
  241.0659 10.7 115
  259.0862 1.8 19
  261.1066 2.1 22
  287.0082 6.2 67
  287.0811 6.6 71
  289.106 4.4 47
  315.0855 14.3 154
  317.1006 36.1 390
  333.0961 8.7 94
  381.0646 59.7 645
//