ACCESSION: MSBNK-BAFG-CSL2311108950
RECORD_TITLE: Acetylsulfamethoxazole; 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$NAME: Acetylsulfamethoxazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-05nf-9700000000-3f1c8e92d687844dc484
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  43.0316 1.2 29
  65.0467 41.3 999
  77.0442 1.9 45
  78.0393 0.5 12
  79.0605 2.2 53
  80.0545 5.6 135
  92.0526 15.3 370
  93.0374 13.5 326
  93.0595 8.9 215
  94.0685 4.6 111
  99.0588 2.7 65
  105.0463 0.5 12
  106.0665 3.4 82
  107.0631 2.9 70
  108.0467 24.6 595
  118.0543 0.4 9
  119.0624 1.7 41
  131.0607 2 48
  132.0687 1.2 29
  133.0707 0.8 19
  134.0609 18.1 437
  136.0757 1 24
  140.015 0.5 12
  143.0611 1.1 26
  146.0718 8.1 195
  147.0798 3.8 91
  148.0782 0.5 12
  149.0213 0.6 14
  156.0167 0.5 12
  159.0831 0.4 9
  160.0871 4.9 118
  175.0195 0.5 12
  176.0312 0.8 19
  201.0672 0.6 14
//