ACCESSION: MSBNK-BAFG-CSL23111019103
RECORD_TITLE: Foramsulfuron; 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$NAME: Foramsulfuron
CH$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 NEGATIVE
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 8.823 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 451.1041
MS$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$SPLASH: splash10-014l-6940000000-8fe68508af90490d45c5
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  41.0149 0.9 14
  41.9992 63.6 999
  61.9694 1.9 29
  64.0076 0.7 10
  65.0142 5.7 89
  65.9982 12.6 197
  77.9637 0.8 12
  82.0169 1.4 21
  89.0257 1 15
  90.0117 0.9 14
  90.036 1.3 20
  92.0142 2.1 32
  105.9608 5.3 83
  107.0135 13.8 216
  107.0625 0.8 12
  108.0198 0.7 10
  115.0311 1.6 25
  116.0127 9.9 155
  117.0236 1.1 17
  117.0463 2.9 45
  118.031 9.5 149
  119.0397 0.7 10
  120.0485 1.3 20
  122.0368 16.7 262
  124.0524 1.2 18
  132.0321 1.8 28
  133.0429 2.9 45
  134.0274 2.1 32
  135.0597 0.8 12
  139.0385 9.9 155
  143.0298 1.2 18
  144.0346 1.1 17
  144.056 1.7 26
  145.0415 3.7 58
  154.0623 17 267
  159.0212 2.5 39
  160.0018 3.8 59
  161.0326 0.8 12
  161.0482 0.8 12
  161.0682 1.3 20
  161.0785 0.8 12
  172.0535 0.9 14
  176.0827 1 15
  195.9987 5.2 81
  196.9985 1.2 18
  197.0131 1.1 17
  204.0735 0.9 14
  205.067 1.6 25
  209.0275 1.6 25
  222.9856 4.1 64
  224.0491 2.1 32
  224.9992 5.3 83
  225.038 0.6 9
  236.0142 6.7 105
  252.0409 2.8 43
  268.0404 32.5 510
//