ACCESSION: MSBNK-BAFG-CSL23111017882
RECORD_TITLE: Clodinafop-Propargyl; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a6r-9800000000-bae8288a55c66e04fb45
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  39.0215 1.1 249
  50.0136 0.8 181
  51.0216 1.4 317
  57.0114 0.9 204
  62.0132 0.7 158
  63.021 3.2 726
  64.0294 1 227
  65.0369 3.6 817
  74.0131 1.2 272
  75.0077 1.2 272
  75.0213 3 681
  76.0161 0.7 158
  77.0367 3.6 817
  81.0313 0.8 181
  90.972 0.4 90
  91.0522 3.1 703
  92.024 0.5 113
  94.0078 0.5 113
  96.0228 0.5 113
  101.0367 1.3 295
  103.9794 0.7 158
  106.0182 0.6 136
  107.0267 0.6 136
  108.0235 0.8 181
  109.9765 4.4 999
  129.0419 1.2 272
  129.983 2.8 635
  131.0276 2 454
  131.0462 0.5 113
  132.0352 1.7 385
  133.0285 0.6 136
  133.042 0.5 113
  139.0382 1.2 272
  149.0375 1 227
  158.0379 3.7 840
  159.0464 1.8 408
  182.013 0.5 113
  219.9904 0.4 90
  238.0037 0.4 90
//