ACCESSION: MSBNK-BAFG-CSL23111027333
RECORD_TITLE: Prosulfuron; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-05nf-9000000000-73b34e989148d7455a75
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  30.0319 0.7 31
  30.996 1 44
  33.0107 1.2 53
  37.0048 0.8 35
  39.0213 2.4 107
  41.0112 2.2 98
  42.0315 13 582
  43.027 21.8 976
  44.011 1.1 49
  50.0131 0.5 22
  51.0206 1.2 53
  56.0481 2.8 125
  57.011 13.1 586
  57.0421 4.4 197
  58.0269 3.5 156
  59.0263 1.7 76
  61.0046 1.1 49
  62.0127 2.9 129
  63.0207 7.1 318
  67.0268 0.5 22
  68.0221 8.3 371
  69.0054 11.5 515
  77.036 1.1 49
  78.0431 0.5 22
  81.0107 1.4 62
  83.0262 22.3 999
  89.0358 2.4 107
  107.0291 0.7 31
  109.0419 3 134
  133.0416 0.8 35
//