ACCESSION: MSBNK-BAFG-CSL23111019254
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0159-9000000000-60d25c6db003ca82da8a
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  38.0119 1.4 47
  40.028 2.1 71
  41.0127 0.6 20
  41.0365 2.2 74
  42.02 0.5 16
  42.0313 0.8 27
  42.044 1 33
  43.0386 2 67
  44.0595 0.9 30
  50.0257 0.7 23
  52.0286 0.8 27
  53.0126 0.6 20
  53.0246 0.4 13
  54.0445 1 33
  55.0399 1.5 50
  56.0236 5.3 179
  57.0549 1.3 44
  61.0164 0.5 16
  62.0258 1 33
  63.0331 4.7 159
  64.0292 1.1 37
  64.0405 0.8 27
  65.024 11 372
  65.0489 18.5 626
  66.0307 1.3 44
  66.0446 1.2 40
  67.0155 2.5 84
  68.023 4 135
  69.0076 5.1 172
  69.018 9.9 335
  70.0402 1.3 44
  71.0705 0.7 23
  77.0483 3.1 104
  78.0441 7.6 257
  79.039 0.5 16
  79.0509 0.5 16
  79.0632 0.5 16
  80.06 3.2 108
  81.054 0.9 30
  82.0393 1.8 60
  83.0339 29.5 999
  90.0444 1.7 57
  91.0521 0.8 27
  92.0594 2.9 98
  93.018 18.5 626
  93.0669 0.4 13
  94.0249 0.9 30
  94.0744 1.9 64
  95.0352 0.4 13
  105.0534 7.2 243
  106.0391 0.6 20
  106.0732 0.8 27
  109.0483 0.4 13
  110.0438 0.6 20
  119.0671 0.8 27
  138.0393 0.8 27
  140.0538 0.6 20
//