ACCESSION: MSBNK-BAFG-CSL23111017407
RECORD_TITLE: Mesotrione; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0fb9-9400000000-58ce1804058807b187f9
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  39.0226 1.1 57
  50.0151 1.5 78
  51.0226 0.8 41
  53.0018 2.9 151
  55.0174 2.5 130
  62.9896 2.5 130
  63.0225 0.7 36
  66.0339 0.7 36
  68.0116 0.5 26
  68.9968 1.7 88
  75.011 0.7 36
  75.0224 1.3 67
  76.0178 19.1 999
  77.0256 8.8 460
  78.0329 1.1 57
  78.9847 1.7 88
  79.0174 2.1 109
  80.0129 0.5 26
  91.0174 1.8 94
  92.025 0.9 47
  95.0124 0.5 26
  103.0168 1.2 62
  104.0126 15.2 795
  107.0122 1.6 83
  108.0192 0.9 47
  111.043 0.7 36
  115.0532 0.4 20
  119.0123 0.8 41
  120.0205 0.8 41
  154.9793 2.4 125
  166.0126 0.4 20
  196.0509 0.7 36
  214.0614 1.7 88
  227.9941 0.7 36
//