ACCESSION: MSBNK-BAFG-CSL2311108941
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$SPLASH: splash10-05ne-3900000000-164adf9523a5b111f681
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  65.0461 22.6 645
  77.0434 1.4 39
  78.0389 0.7 19
  79.0586 1 28
  80.0548 2.4 68
  92.0527 9.6 274
  93.0367 11.9 339
  93.0593 6.4 182
  94.0673 3.5 99
  99.0565 4.2 119
  106.0677 2.3 65
  107.0632 2 57
  108.0461 23 656
  119.0606 0.5 14
  131.0615 1.5 42
  132.0665 0.9 25
  133.0668 0.8 22
  134.061 35 999
  135.0687 1 28
  136.0763 7 199
  140.017 0.6 17
  146.0721 8.6 245
  147.0551 0.6 17
  147.0798 5.3 151
  148.088 1.3 37
  149.0165 0.6 17
  149.0747 0.7 19
  150.0549 3.2 91
  156.0119 4.5 128
  160.0881 11.5 328
  161.0052 0.8 22
  161.0745 0.6 17
  162.0669 4 114
  172.0921 0.5 14
  175.018 0.4 11
  176.0263 2 57
  188.0825 9.3 265
  189.0906 1.7 48
  190.0941 2.4 68
  194.0375 5.1 145
  198.0217 18.4 525
  201.0637 1.5 42
  202.0987 0.7 19
  216.0901 0.7 19
  218.0414 1.1 31
  230.0914 0.5 14
  232.1048 0.5 14
  236.0447 1.4 39
  296.0688 9.4 268
//