ACCESSION: MSBNK-BAFG-CSL23111019249
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 90 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$NAME: Foramsulfuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₀N₆O₇S
CH$EXACT_MASS: 452.1114
CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
CH$LINK: CAS 173159-57-4
CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8.823 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 453.1187
MS$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$SPLASH: splash10-001i-9400000000-439187f3b97fd18f49e0
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  44.0594 2.2 18
  45.0435 1.6 13
  54.0448 1.5 12
  55.0392 1.2 10
  56.0229 4.2 35
  57.0543 2.4 20
  63.0331 2.9 24
  65.0244 3.3 27
  65.0486 18.9 158
  68.0233 3.5 29
  69.0067 6.9 57
  69.0186 2.7 22
  71.0701 7.4 62
  77.0483 2.9 24
  78.0434 3 25
  79.0631 1.8 15
  80.0592 7.9 66
  81.0542 4.6 38
  82.0383 8.4 70
  83.0337 118.9 999
  90.0435 5.9 49
  91.0638 1.8 15
  92.0586 16.8 141
  93.0179 28.6 240
  93.0413 1.7 14
  94.026 2 16
  94.0744 3.8 31
  100.0484 5.7 47
  105.0531 20.2 169
  106.0365 2.1 17
  106.0739 2.9 24
  107.0683 3.3 27
  109.0487 6.6 55
  117.0526 4.7 39
  120.0519 7.9 66
  120.076 1.9 15
  121.037 6.6 55
  124.0576 1.5 12
  135.0634 1.8 15
  136.0469 2.1 17
  138.0369 3.4 28
  139.057 50 420
  140.0508 3.4 28
  161.0412 1.5 12
  166.0297 2.1 17
  182.06 5.5 46
//