ACCESSION: MSBNK-BAFG-CSL23111027518
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; 50 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$NAME: Metsulfuron-methyl
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₄H₁₅N₅O₆S
CH$EXACT_MASS: 381.0743
CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
CH$LINK: CAS 74223-64-6
CH$LINK: INCHIKEY RSMUVYRMZCOLBH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 9.15008 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 382.0816
MS$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$SPLASH: splash10-014i-5900000000-964e1b4d231eaaa4684b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42.0341 0.6 56
  43.0287 0.1 9
  56.0491 1.4 130
  57.0447 0.4 37
  58.0285 0.7 65
  68.0225 0.1 9
  69.0082 0.8 74
  77.0387 2.1 196
  79.0537 0.3 28
  83.024 2.2 205
  85.0396 0.1 9
  90.0331 0.6 56
  92.0235 0.4 37
  120.0432 0.1 9
  135.0432 3 280
  141.0763 1.6 149
  146.0231 0.5 46
  167.0564 10.7 999
  199.011 1.2 112
  209.9817 0.6 56
//