ACCESSION: MSBNK-BAFG-CSL23111010239
RECORD_TITLE: Sulfasalazine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014l-4900000000-ff402e1ed0a37a8cc0d0
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  63.0315 1.8 23
  67.0488 15.7 206
  76.0372 1.5 19
  77.044 2.3 30
  78.04 0.8 10
  80.018 0.8 10
  81.0391 4.9 64
  91.0224 33.2 435
  93.0487 1.8 23
  94.0566 35.3 463
  109.0307 1.9 24
  119.0153 76.1 999
  127.0565 1.9 24
  128.0524 1.1 14
  134.0273 1.4 18
  137.025 15.2 199
  139.0557 12.1 158
  140.0514 2.9 38
  147.0202 18.5 242
  149.0387 0.8 10
  155.0575 8.2 107
  156.0449 0.9 11
  156.0697 1.6 21
  157.0051 0.9 11
  157.0394 1.3 17
  157.076 7.6 99
  165.0299 6.5 85
  166.0569 1.3 17
  167.0604 2.7 35
  168.0682 7.5 98
  169.0764 7.1 93
  170.0489 0.8 10
  170.0833 2.1 27
  171.0576 1.1 14
  181.0656 1.4 18
  183.0546 3.1 40
  185.0351 3.9 51
  185.0709 2 26
  186.0521 1 13
  195.0528 1.1 14
  211.0515 1.1 14
  213.0645 1.4 18
  223.0504 6.2 81
  224.062 1.2 15
  231.0918 0.8 10
  234.0473 1.2 15
  239.0434 8.1 106
  259.0897 1 13
//