ACCESSION: MSBNK-BAFG-CSL23111019253
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-015c-9000000000-a47b9ddc0c7efe04bd2c
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  38.0132 1 26
  40.0286 1.3 34
  41.0123 0.6 16
  41.0362 1.3 34
  42.0199 0.5 13
  42.0306 0.6 16
  42.0444 0.8 21
  43.0386 1.4 37
  44.0599 1.3 34
  45.0434 0.4 10
  50.0251 0.6 16
  52.0291 1.1 29
  53.0122 1.2 32
  54.0453 0.9 24
  55.0397 1.8 48
  56.023 6.1 163
  57.0553 1.6 42
  61.017 0.4 10
  62.0254 1.1 29
  63.0333 4.6 123
  64.0285 1.4 37
  64.0413 0.6 16
  65.0238 8.3 222
  65.0361 0.9 24
  65.0487 19.7 527
  66.0318 0.9 24
  66.0441 1.1 29
  67.016 2.5 66
  67.0504 0.5 13
  68.0231 3.6 96
  69.0075 4.8 128
  69.0186 10.6 283
  70.0386 1.5 40
  71.07 1.3 34
  77.0488 3.6 96
  78.0444 7.1 190
  79.0522 0.7 18
  79.0639 0.7 18
  80.059 3.7 99
  81.0537 1 26
  82.0391 3.3 88
  83.0338 37.3 999
  90.0439 3.3 88
  91.0515 0.8 21
  92.0592 4 107
  93.0176 22.6 605
  93.0409 0.4 10
  93.067 0.7 18
  94.0256 1.3 34
  94.0748 2.3 61
  95.0332 0.8 21
  98.0406 0.4 10
  100.0499 0.6 16
  105.0533 9.8 262
  106.0373 1.1 29
  106.0732 0.9 24
  109.0482 1.1 29
  110.0438 1 26
  112.059 0.7 18
  120.051 0.5 13
  121.0458 0.4 10
  138.0374 1.2 32
  139.0563 1.2 32
  140.0534 0.6 16
//