ACCESSION: MSBNK-BAFG-CSL23111010241
RECORD_TITLE: Sulfasalazine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00kf-9500000000-21c0f3d0b03930f07b1e
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0474 0.9 25
  61.0139 0.5 14
  62.0239 0.9 25
  63.0301 4.5 127
  66.0438 0.7 19
  67.0491 26.1 740
  76.0356 2.6 73
  77.0448 2.5 70
  78.0394 2.1 59
  80.0197 1.1 31
  81.0386 7.1 201
  89.042 0.5 14
  91.022 35.2 999
  93.0505 1.5 42
  94.0565 18.8 533
  95.0662 0.4 11
  101.042 0.7 19
  102.0358 0.6 17
  107.0151 1.1 31
  109.0296 1.2 34
  113.0411 1.3 36
  119.0151 21.2 601
  127.0563 1.4 39
  128.0505 1.3 36
  129.0442 1.3 36
  137.0242 6.5 184
  139.0555 4.8 136
  140.0509 2.1 59
  141.0464 0.5 14
  142.0553 0.6 17
  143.0597 0.4 11
  147.0185 0.6 17
  155.0607 2.5 70
  156.0702 1.3 36
  157.0754 1.8 51
  165.0284 0.8 22
  166.0515 0.7 19
  167.0622 0.9 25
  168.0672 3.2 90
  169.0745 2.4 68
  180.0577 0.7 19
  185.032 1.1 31
  185.0681 0.5 14
  229.074 1.2 34
//