ACCESSION: MSBNK-BAFG-CSL2311108944
RECORD_TITLE: Acetylsulfamethoxazole; LC-ESI-QTOF; MS2; 30 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$NAME: Acetylsulfamethoxazole
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₂H₁₃N₃O₄S
CH$EXACT_MASS: 295.0627
CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C
CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
CH$LINK: CAS 21312-10-7
CH$LINK: INCHIKEY GXPIUNZCALHVBA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 7.411 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$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$SPLASH: splash10-000t-1900000000-10e19a6a8c4401e0583e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0451 8.2 105
  92.0531 4.8 61
  93.0363 12 153
  93.0595 7.7 98
  94.0672 3.8 48
  99.0578 6.8 87
  107.0619 1.4 17
  108.0462 29.1 373
  131.0636 0.9 11
  132.0696 1.1 14
  134.0609 77.9 999
  135.0695 2.9 37
  136.0763 17.6 225
  146.0716 11.7 150
  147.0801 8 102
  148.0661 0.9 11
  148.0872 2.9 37
  149.0735 1.5 19
  150.0544 8.2 105
  156.0118 10.3 132
  160.0872 20.8 266
  161.0017 2.2 28
  161.0717 1 12
  162.0664 10.8 138
  172.0855 1.2 15
  176.0274 4.2 53
  188.0818 21.1 270
  189.0899 4.7 60
  190.0968 7.4 94
  194.0381 13.4 171
  198.0218 51.3 657
  201.0647 2.3 29
  202.0995 1.5 19
  216.0882 1.1 14
  218.0373 1.4 17
  236.048 3.1 39
  296.0678 16 205
//