ACCESSION: MSBNK-BAFG-CSL23111019251
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00lu-9100000000-6cdb705210d9756e3156
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  40.0285 0.8 14
  41.0359 0.9 16
  42.0196 0.5 9
  42.0439 0.8 14
  43.0396 0.9 16
  44.0597 1.4 25
  45.0435 0.9 16
  53.012 0.7 12
  54.0438 1.2 22
  55.0388 1.1 20
  56.0233 4.4 80
  57.0557 1.9 34
  63.0326 4.7 86
  64.0284 0.5 9
  65.0229 5.2 95
  65.0487 20.9 384
  66.0307 1 18
  66.0431 0.9 16
  67.0156 1.7 31
  68.0236 3.3 60
  69.0076 7 128
  69.0179 5.2 95
  70.0389 1.1 20
  71.0701 2.7 49
  77.0483 2.1 38
  78.0431 5.2 95
  79.0514 0.9 16
  79.0647 0.8 14
  80.047 0.5 9
  80.0588 4.3 79
  81.0544 1.7 31
  82.039 4.2 77
  83.0338 54.3 999
  90.0437 5.2 95
  91.0522 0.9 16
  91.0628 0.9 16
  92.0332 0.6 11
  92.0595 8.2 150
  93.0179 25.9 476
  93.0428 1.3 23
  93.0669 0.7 12
  94.0268 2.1 38
  94.0738 2.7 49
  98.0437 0.8 14
  100.0483 1.2 22
  105.0533 14.2 261
  106.0374 1.1 20
  106.0736 0.9 16
  107.0676 0.8 14
  109.0465 2 36
  110.0443 0.9 16
  117.0534 0.7 12
  119.0688 0.7 12
  120.0521 1 18
  121.0376 1.5 27
  138.0371 2.5 45
  139.0569 6.2 114
  140.0533 1.1 20
  166.0337 0.8 14
//