ACCESSION: MSBNK-BAFG-CSL23111017405
RECORD_TITLE: Mesotrione; LC-ESI-QTOF; MS2; 70 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$NAME: Mesotrione
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₄H₁₃NO₇S
CH$EXACT_MASS: 339.0413
CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
CH$LINK: CAS 104206-82-8
CH$LINK: INCHIKEY KPUREKXXPHOJQT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 9.26 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 340.0486
MS$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$SPLASH: splash10-004i-9100000000-123876ee4aed9de9b829
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.0227 0.7 53
  49.0062 0.4 30
  50.0147 1.7 129
  51.0227 0.9 68
  53.0019 3.1 236
  55.0173 1.2 91
  62.9896 1.1 83
  63.0224 1.3 99
  65.0387 0.4 30
  66.0333 0.5 38
  68.9967 1.7 129
  74.0149 0.6 45
  75.0106 1 76
  75.0225 2.3 175
  76.018 13.1 999
  77.0256 4.9 373
  79.0162 1 76
  84.0551 0.6 45
  91.0172 2 152
  92.0252 1.1 83
  103.0172 1.2 91
  104.0129 3.6 274
  107.0126 0.9 68
  115.0529 0.8 61
  121.0265 0.5 38
  154.9782 1 76
  214.0628 0.6 45
//