ACCESSION: MSBNK-BAFG-CSL23111019246
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-001r-2900000000-f09b6fcdc4265fc3c3d2
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  65.0493 5.9 20
  69.0072 5.6 19
  71.0706 9.1 32
  80.0596 3.8 13
  81.0556 3.4 12
  82.0388 6.9 24
  83.0339 170.8 605
  90.0436 3 10
  92.0586 11.6 41
  93.0178 10.1 35
  100.0482 13.4 47
  105.0535 13.2 46
  106.0742 5.2 18
  107.0687 7.7 27
  109.0485 5.5 19
  117.0532 3.9 13
  120.0521 22.3 79
  121.0367 17.9 63
  124.0576 3.3 11
  135.0626 7.4 26
  135.0988 3.8 13
  136.0463 10.5 37
  139.0577 236.9 840
  148.0458 21.5 76
  156.0834 26.8 95
  161.0401 13.1 46
  162.0242 7.8 27
  163.0333 2.8 9
  163.0561 9.5 33
  167.038 3.2 11
  182.0611 281.6 999
  212.0039 32.6 115
  227.0135 15.6 55
  252.9913 8.3 29
  255.0429 19 67
//