ACCESSION: MSBNK-BAFG-CSL23111017892
RECORD_TITLE: Clodinafop-Propargyl; 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$NAME: Clodinafop-Propargyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-05bo-6930000000-778862b0996006fe6852
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  39.0215 0.8 31
  63.0218 1 39
  64.0289 0.6 23
  65.0369 6.1 243
  75.0208 2 79
  77.0365 2.6 103
  91.0524 25 999
  92.0234 2 79
  92.0608 1.1 43
  93.0666 0.4 15
  94.0392 0.5 19
  102.0444 0.7 27
  103.0529 0.8 31
  109.0257 0.7 27
  109.9772 0.6 23
  115.0515 0.5 19
  119.0474 1.5 59
  120.0544 1.2 47
  121.0632 0.8 31
  128.0473 0.4 15
  128.0592 0.5 19
  129.0305 0.4 15
  129.9836 4.8 191
  131.0475 1.3 51
  132.0345 1.2 47
  139.0385 0.6 23
  143.9986 0.7 27
  147.9928 1.4 55
  148.0532 0.5 19
  149.038 1.6 63
  158.0377 4.3 171
  159.0457 14 559
  167.0028 1.2 47
  167.0335 0.5 19
  167.9986 0.9 35
  169.0057 1.1 43
  174.0079 1.3 51
  176.0494 6 239
  182.0145 1 39
  184.0542 0.6 23
  185.0612 0.9 35
  187.0419 5.1 203
  188.0484 0.5 19
  193.0068 1 39
  194.0147 1.7 67
  195.0233 1 39
  202.0651 0.8 31
  210.0081 0.7 27
  211.0157 0.6 23
  219.0223 0.7 27
  220.0132 0.6 23
  222.0101 15 599
  238.0044 7.9 315
  238.0262 0.4 15
//