ACCESSION: MSBNK-BAFG-CSL23111010240
RECORD_TITLE: Sulfasalazine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-01bm-2940000000-2e0cc400ce1b69aef871
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  63.0323 0.9 12
  67.0486 6.9 97
  76.0363 0.9 12
  77.0432 1.7 24
  81.0389 1.3 18
  91.022 18.5 261
  93.0506 2.1 29
  94.0568 34.1 482
  95.0644 0.9 12
  105.0466 0.7 9
  109.0306 1.3 18
  119.0153 70.6 999
  127.0556 0.9 12
  128.0518 0.9 12
  134.0268 1.1 15
  137.025 12 169
  139.0562 15.5 219
  140.0521 1.4 19
  143.0598 0.8 11
  147.0203 43.8 619
  155.0575 4.5 63
  156.0703 1 14
  157.008 1.5 21
  157.0772 6.5 91
  165.0312 14.4 203
  167.0592 3.5 49
  168.0673 5.6 79
  169.0773 6.1 86
  170.083 2.3 32
  171.0552 1.2 16
  181.0645 1.1 15
  183.0529 1.9 26
  183.0738 1.2 16
  185.0362 1.5 21
  185.0698 4.8 67
  186.0561 1.2 16
  195.0537 2.8 39
  197.0711 1.6 22
  211.0507 2.2 31
  213.065 12.2 172
  223.0492 50 707
  224.0577 3.3 46
  225.063 1 14
  226.0642 1.1 15
  234.0452 2.4 33
  239.0454 25.5 360
  241.0549 1 14
  259.0872 1.4 19
  287.081 2.9 41
  289.1101 0.9 12
  315.0752 1.4 19
  315.0898 1.3 18
  317.0991 1.4 19
  317.1123 1 14
  381.0697 2.7 38
//