ACCESSION: MSBNK-BAFG-CSL2311095844
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: Mesosulfuron-methyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₁N₅O₉S₂
CH$EXACT_MASS: 503.0781
CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
CH$LINK: CAS 208465-21-8
CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 10.025 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 504.0853
MS$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$SPLASH: splash10-001l-9100000000-dec659a247575d07a1f7
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0276 0.8 58
  56.0187 0.9 65
  57.0482 0.6 43
  65.0183 1.5 109
  68.0152 1 72
  69.0007 1.3 94
  69.0124 1.4 102
  71.0638 0.5 36
  77.0407 4.2 306
  81.0493 0.7 51
  82.0307 1 72
  83.0253 13.7 999
  83.0572 0.4 29
  90.0353 1.4 102
  92.0261 1.1 80
  92.0384 0.4 29
  93.0103 6.5 473
  93.0344 0.5 36
  104.0502 1 72
  109.0413 0.6 43
  110.0359 0.7 51
  118.0295 2.6 189
  118.0571 0.4 29
  138.0295 0.5 36
  139.0494 1.4 102
  140.0459 0.7 51
//