ACCESSION: MSBNK-BAFG-CSL23111027328
RECORD_TITLE: Prosulfuron; LC-ESI-QTOF; MS2; 100 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$NAME: Prosulfuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₅H₁₆F₃N₅O₄S
CH$EXACT_MASS: 419.0875
CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F
CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
CH$LINK: CAS 94125-34-5
CH$LINK: INCHIKEY LTUNNEGNEKBSEH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 11.847 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948
MS$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$SPLASH: splash10-0a4i-9200000000-9de759d3b80d5121a56f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  30.0321 1.2 22
  39.0209 0.8 15
  42.0317 21.1 396
  43.027 27.1 508
  44.0107 0.5 9
  56.011 0.7 13
  56.0471 13 244
  57.0115 3.9 73
  57.0424 24.4 458
  58.0264 19.1 358
  59.0268 2.4 45
  61.0066 0.6 11
  62.0124 0.8 15
  63.0208 3.4 63
  67.0266 0.7 13
  68.0221 14.5 272
  69.0062 20.1 377
  77.0363 1.6 30
  78.0436 1.3 24
  81.011 0.8 15
  83.0261 47.2 886
  84.0536 1 18
  85.0372 2.6 48
  89.036 5.2 97
  100.0487 2.7 50
  102.043 0.9 16
  109.0424 53.2 999
  115.0537 0.6 11
  127.0321 0.5 9
  133.0424 3.4 63
  141.0763 1.5 28
//