ACCESSION: MSBNK-BAFG-CSL23111019250
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-001l-9200000000-4b042bd272eeba2a76fc
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  41.0361 0.8 11
  42.044 1.1 15
  43.0395 0.7 9
  44.0598 2.2 30
  45.0435 1.7 23
  54.0434 1.5 20
  55.0397 1.3 18
  56.0234 4.7 65
  57.0556 1.7 23
  63.0326 3.7 51
  65.0255 5 69
  65.0487 17.5 242
  66.0435 0.9 12
  67.0151 1.8 24
  68.0229 3 41
  69.0079 7 96
  69.0186 3.8 52
  70.0384 1 13
  71.0704 4.4 60
  77.0478 2.1 29
  78.0442 4 55
  79.052 0.8 11
  79.0637 1.1 15
  80.0597 6 83
  81.0545 2.3 31
  82.0385 5.7 78
  83.0339 72.1 999
  90.0437 4.1 56
  91.0513 0.9 12
  91.0628 0.8 11
  92.0589 10.7 148
  93.0181 26.9 372
  93.042 1.9 26
  94.0253 1.6 22
  94.0746 3.1 42
  95.0333 0.8 11
  100.0491 2.6 36
  105.054 17.2 238
  106.0377 2.7 37
  106.0734 1.2 16
  107.0688 1.2 16
  109.0481 3 41
  112.0579 0.9 12
  117.0535 1.8 24
  119.0701 0.8 11
  120.0529 2.5 34
  120.0764 0.8 11
  121.0373 2.7 37
  138.0369 1.9 26
  139.0434 0.7 9
  139.0575 16.1 223
  140.0513 1.9 26
  166.0307 1.6 22
  182.0624 0.8 11
//