ACCESSION: MSBNK-BAFG-CSL2311108951
RECORD_TITLE: Acetylsulfamethoxazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014i-9200000000-0c7c4749071f1fad1e8b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.0291 2.2 60
  53.0471 0.8 22
  65.0461 36.2 999
  66.0514 1.7 46
  77.0432 6.7 184
  78.0389 1.6 44
  79.0596 2.7 74
  80.0543 10.9 300
  89.0414 0.5 13
  90.0395 0.4 11
  91.0459 0.6 16
  92.053 9.5 262
  93.0392 1.9 52
  93.0596 8.2 226
  94.0668 2.2 60
  99.0563 0.6 16
  104.0517 1 27
  105.0463 0.6 16
  106.0673 1.9 52
  107.0639 1.2 33
  108.0458 11.6 320
  118.0528 0.4 11
  119.0616 1.5 41
  131.0593 1.2 33
  132.067 0.6 16
  134.0616 1.4 38
  146.0727 2.6 71
  147.0813 0.7 19
//