ACCESSION: MSBNK-BAFG-CSL2311095847
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-001i-9400000000-d540a199be9f484ebaca
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.017 0.7 26
  57.0489 0.5 19
  65.0182 0.7 26
  68.0164 0.7 26
  68.9996 1.1 41
  69.0123 0.7 26
  71.0624 1.6 61
  77.0401 4.8 183
  79.0542 0.6 22
  81.0458 0.5 19
  82.0306 1.7 64
  83.026 26.2 999
  90.0341 0.8 30
  92.0263 1.9 72
  92.0455 0.5 19
  93.0087 6.3 240
  93.0279 0.4 15
  100.0399 1.2 45
  104.0483 2.4 91
  105.0314 0.5 19
  109.038 1.2 45
  118.0281 2.2 83
  119.0387 0.8 30
  135.0429 1 38
  138.0288 0.5 19
  139.0488 8.9 339
  140.0435 1.2 45
  162.0545 0.6 22
  166.0253 0.5 19
  182.0548 1.5 57
//