ACCESSION: MSBNK-BAFG-CSL23111017891
RECORD_TITLE: Clodinafop-Propargyl; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0h00-9200000000-1fe9668ed7e3316004d0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  37.0065 0.5 172
  38.014 0.4 137
  39.0217 1.4 482
  50.0138 1.9 654
  51.0215 2.2 757
  57.0124 0.6 206
  61.005 0.5 172
  62.0134 1.1 378
  63.0212 2.9 999
  65.0369 1.8 620
  68.004 0.5 172
  69.0111 0.7 241
  74.0132 2 688
  75.0084 2.6 895
  75.0204 2.9 999
  76.0166 0.9 310
  77.0374 1.4 482
  86.0134 0.7 241
  90.9722 0.5 172
  91.0525 0.7 241
  101.0369 0.9 310
  105.0114 0.5 172
  106.0196 0.7 241
  107.0272 0.4 137
  109.9771 2.1 723
  113.0379 0.5 172
  120.0352 0.5 172
  131.0268 1.7 585
  133.0433 0.5 172
  158.0372 0.7 241
//