ACCESSION: MSBNK-BAFG-CSL23111010234
RECORD_TITLE: Sulfasalazine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014l-9300000000-107740683ef61b7cec2a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  41.0362 0.6 21
  50.0257 0.9 32
  51.031 0.4 14
  53.0468 1.1 39
  55.0256 0.7 25
  61.0162 0.5 18
  62.0252 1.4 50
  63.0304 6 217
  66.0404 0.4 14
  67.049 27.5 999
  76.0366 2.2 79
  77.0437 2.4 87
  78.0402 1.7 61
  80.0176 0.7 25
  81.0392 5.9 214
  89.046 1 36
  91.0223 23.8 864
  93.0509 0.9 32
  94.0563 11.3 410
  101.0445 0.8 29
  102.0386 0.7 25
  107.0143 0.7 25
  109.0308 0.7 25
  113.043 1.2 43
  114.0403 1.1 39
  119.0159 8.2 297
  127.0564 1 36
  128.0526 0.8 29
  129.0488 1.2 43
  130.0343 0.5 18
  137.0248 2.7 98
  138.0487 0.6 21
  139.057 3 108
  140.0524 1.6 58
  141.0548 0.6 21
  142.0544 0.5 18
  149.0426 0.5 18
  155.0616 1.8 65
  156.0682 0.9 32
  165.0281 0.4 14
  166.0547 1.2 43
  167.061 1.1 39
  168.0703 3.2 116
  169.0771 1.3 47
  180.0591 1.3 47
  185.0355 0.7 25
  229.0745 0.7 25
//