ACCESSION: MSBNK-BAFG-CSL23111017408
RECORD_TITLE: Mesotrione; 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$NAME: Mesotrione
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 9.26 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$SPLASH: splash10-0fb9-9710000000-31b59fe84949d1e590ab
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.0231 1 29
  50.0152 1.1 32
  51.0227 0.9 26
  53.0019 2.2 64
  55.0177 2.3 66
  62.9895 4.2 122
  65.0384 0.7 20
  66.0336 1.5 43
  68.0119 0.4 11
  68.9964 1.6 46
  75.0101 0.6 17
  75.0219 0.5 14
  76.018 18.9 550
  77.0257 13.1 381
  78.0337 1.7 49
  78.984 3.6 104
  79.017 2.3 66
  80.013 0.8 23
  80.0233 0.5 14
  84.057 0.8 23
  91.0173 1.1 32
  92.0242 0.6 17
  94.028 0.4 11
  95.012 0.8 23
  103.0176 1 29
  104.0129 34.3 999
  105.0216 0.5 14
  107.0123 3.2 93
  108.0197 0.8 23
  111.043 0.8 23
  119.012 1.3 37
  120.02 0.5 14
  154.9789 4.2 122
  166.0126 2.4 69
  170.0014 0.5 14
  182.0031 1.2 34
  196.0522 0.6 17
  197.9976 0.9 26
  214.0618 2.6 75
  227.9961 5.7 166
  275.0365 1.2 34
  276.0447 0.5 14
//