ACCESSION: MSBNK-BAFG-CSL23111019252
RECORD_TITLE: Foramsulfuron; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00lr-9100000000-53e5c637137451ed4b02
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  40.0278 0.8 17
  41.0362 1.2 26
  42.0438 0.7 15
  43.039 1.3 28
  44.0595 1.4 30
  45.0433 1 21
  53.0119 0.8 17
  54.0446 1.1 23
  55.039 1.4 30
  56.0232 5.8 125
  57.055 1.4 30
  62.0269 0.6 13
  63.0332 5 108
  64.0284 1.1 23
  64.0413 0.6 13
  65.0237 8.1 175
  65.0377 1 21
  65.0488 19.3 419
  66.032 1.1 23
  66.0431 0.9 19
  67.0154 2.2 47
  67.0395 0.6 13
  68.0236 3.5 76
  69.007 6.1 132
  69.0182 7.3 158
  70.0385 1.1 23
  71.0707 1.2 26
  77.0492 2.5 54
  78.0434 5.6 121
  79.052 0.8 17
  79.0645 0.6 13
  80.059 5.5 119
  81.0536 1.5 32
  82.0389 3.3 71
  83.0339 46 999
  90.0432 3.4 73
  91.0511 1.5 32
  92.0589 4.8 104
  93.0174 25.3 549
  93.0426 0.6 13
  94.0253 1.8 39
  94.0746 3.2 69
  105.0536 13.2 286
  106.037 1.3 28
  106.074 1 21
  107.0697 0.5 10
  109.0491 1.2 26
  110.0427 0.9 19
  112.0592 0.5 10
  119.0676 0.8 17
  120.0515 1.1 23
  120.0747 0.5 10
  121.0372 0.7 15
  121.0467 0.5 10
  138.0369 1.6 34
  139.0567 2.2 47
  140.0519 1 21
  166.0314 0.9 19
//