ACCESSION: MSBNK-BAFG-CSL23111019247
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 453.1187
MS$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$SPLASH: splash10-001r-5900000000-e1aa4ad43cd759d54cb6
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  45.0434 2.3 10
  56.024 2.4 10
  65.0485 7.1 31
  68.0234 3 13
  69.0076 7.9 35
  71.0703 12.6 56
  79.0637 2.3 10
  80.0594 6.6 29
  81.0548 4.6 20
  82.0386 11.2 50
  83.0339 198.5 894
  90.0432 4.6 20
  92.0584 24.1 108
  93.0177 19.3 86
  94.0746 3.8 17
  100.0481 16.8 75
  105.0534 19.6 88
  106.0372 2.3 10
  106.0748 5.8 26
  107.0691 9.2 41
  109.0482 9.9 44
  117.053 6 27
  120.0524 26.2 118
  121.0369 17.7 79
  124.0593 4.3 19
  135.063 8.8 39
  135.0985 4.1 18
  136.0465 10.4 46
  138.0369 3 13
  139.0577 221.7 999
  148.0462 15 67
  156.083 15.3 68
  161.0401 10.5 47
  162.0235 6.8 30
  163.0334 3 13
  163.0562 4.4 19
  166.0302 3 13
  167.0391 2.9 13
  182.0606 125.9 567
  212.0036 14.2 63
  227.0147 4 18
  255.0424 4.8 21
//