ACCESSION: MSBNK-BAFG-CSL23111017886
RECORD_TITLE: Clodinafop-Propargyl; LC-ESI-QTOF; MS2; 110 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$NAME: Clodinafop-Propargyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₁₃ClFNO₄
CH$EXACT_MASS: 349.0517
CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F
CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3
CH$LINK: CAS 105512-06-9
CH$LINK: INCHIKEY JBDHZKLJNAIJNC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 13.951 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 350.059
MS$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$SPLASH: splash10-06vi-9400000000-2308abad44c466629e81
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  37.0059 0.5 124
  39.0217 1.4 349
  50.0135 1.6 399
  51.0212 2.1 524
  57.0121 0.9 224
  61.005 0.5 124
  62.0127 1.1 274
  63.0212 4 999
  64.0293 0.7 174
  65.0371 2.9 724
  69.0112 0.6 149
  74.0131 2.2 549
  75.0089 2.4 599
  75.0209 2.9 724
  76.016 0.7 174
  76.0288 0.5 124
  77.0366 2.7 674
  81.0124 0.5 124
  81.0321 0.4 99
  90.9723 0.5 124
  91.0525 1.3 324
  94.0067 0.5 124
  96.0225 0.8 199
  101.0357 1 249
  105.0117 0.4 99
  106.0192 1 249
  107.0272 0.5 124
  108.0204 0.6 149
  109.977 2.7 674
  113.0364 0.4 99
  128.0471 0.5 124
  129.0424 0.4 99
  129.984 0.8 199
  131.027 2.5 624
  132.0345 1 249
  133.0295 0.5 124
  139.0406 0.8 199
  158.0385 2.1 524
//