ACCESSION: MSBNK-BAFG-CSL23111017883
RECORD_TITLE: Clodinafop-Propargyl; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0bvi-9700000000-a80288f33444291bedea
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  37.0056 0.4 105
  39.0217 1.5 394
  50.0134 1.2 315
  51.0211 1.8 473
  57.0117 0.8 210
  62.0132 0.8 210
  63.0211 3.8 999
  64.0285 0.7 184
  65.0367 3 788
  69.0113 0.5 131
  74.013 2.2 578
  75.0087 1.3 341
  75.0209 3 788
  76.0167 0.7 184
  77.0371 3 788
  81.012 0.5 131
  81.0321 1 262
  86.0132 0.5 131
  91.0525 2 525
  94.0065 0.6 157
  96.0225 0.6 157
  101.0368 1.1 289
  102.0436 0.6 157
  103.9806 0.7 184
  105.0132 0.6 157
  106.0186 1.3 341
  107.0272 0.6 157
  108.0227 0.9 236
  109.9773 3.3 867
  120.0346 0.5 131
  127.0391 0.4 105
  128.0473 0.5 131
  129.0422 0.5 131
  129.9825 1.5 394
  131.0266 2.1 552
  132.0212 0.5 131
  132.0364 1.8 473
  133.0447 0.7 184
  139.039 0.6 157
  140.9901 0.4 105
  149.0372 0.6 157
  158.0385 3.7 972
  159.0476 1.4 368
//