ACCESSION: MSBNK-BAFG-CSL23111017885
RECORD_TITLE: Clodinafop-Propargyl; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-006x-8890000000-4366c2113be35f2ded6f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  63.0211 0.5 13
  65.0369 4 111
  75.0209 0.8 22
  77.0363 1.4 38
  91.0525 35.9 999
  92.0237 1.1 30
  92.0599 1.9 52
  93.0666 0.5 13
  94.039 0.6 16
  96.0235 0.4 11
  102.0447 0.5 13
  103.0522 0.7 19
  109.0265 0.7 19
  109.9764 0.6 16
  119.0467 2 55
  120.0548 2 55
  121.026 0.5 13
  121.0624 1 27
  127.0511 0.5 13
  129.9834 3.1 86
  131.0467 1.4 38
  143.9994 1.3 36
  147.993 1.6 44
  149.0366 0.6 16
  158.0384 2 55
  159.0454 9.2 256
  167.0027 0.8 22
  167.9996 0.7 19
  169.0071 1.1 30
  174.0077 1 27
  176.0478 6.5 180
  182.0147 1 27
  183.0649 0.6 16
  184.0532 0.7 19
  185.0618 1 27
  187.0404 5.7 158
  188.0482 0.6 16
  193.007 0.9 25
  194.0143 2.3 64
  195.0227 1 27
  202.0643 1.1 30
  203.0715 1 27
  204.0458 0.7 19
  210.0088 1.1 30
  210.046 0.7 19
  211.0184 1 27
  213.0592 0.4 11
  216.0411 0.4 11
  219.021 0.9 25
  220.0299 0.6 16
  222.0101 29 806
  231.0674 0.5 13
  238.0052 10.1 281
  238.0401 1.6 44
  239.0126 1.4 38
  266.0337 0.6 16
  276.0179 0.9 25
//