ACCESSION: MSBNK-BAFG-CSL2311108952
RECORD_TITLE: Acetylsulfamethoxazole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-05o3-4900000000-e1831639fa9c9843ba09
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  43.0327 0.8 12
  65.0459 30.9 499
  77.0429 1 16
  79.0575 0.9 14
  80.0552 1.9 30
  92.0525 12.4 200
  93.0366 21 339
  93.0595 10.1 163
  94.0673 6.3 101
  99.0577 4.3 69
  106.0659 2.4 38
  107.0614 3.1 50
  108.0464 35.7 577
  119.062 0.6 9
  131.0603 1.4 22
  132.0686 1.3 21
  133.065 0.7 11
  134.0608 61.8 999
  135.0679 0.7 11
  136.0766 4 64
  140.0187 0.7 11
  143.0573 0.8 12
  146.0725 13 210
  147.0787 8.5 137
  148.0864 1.4 22
  150.0534 1.6 25
  156.0127 5 80
  159.0564 0.8 12
  160.088 18.6 300
  161.0006 1.3 21
  161.0704 1 16
  162.0674 2.4 38
  176.0258 3.2 51
  188.082 2.2 35
  190.0989 0.7 11
  194.0385 2.2 35
  198.0232 4.4 71
  201.0665 2.4 38
//