MassBank Record: MSBNK-BAFG-CSL23111017887
ACCESSION: MSBNK-BAFG-CSL23111017887
RECORD_TITLE: Clodinafop-Propargyl; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0h00-9100000000-612953de20d046e61ded
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
37.0058 0.8 307
38.0138 0.5 192
39.0219 1.5 576
49.0054 0.4 153
50.0133 1.4 537
51.0217 2 768
57.0117 0.8 307
61.0058 0.4 153
62.0135 1.4 537
63.0212 1.9 730
65.0365 1.1 422
69.0117 0.6 230
73.0058 0.5 192
74.0138 2.1 806
75.0086 2.6 999
75.0212 1.7 653
76.0157 0.8 307
77.0362 0.6 230
81.0108 0.5 192
86.0126 0.6 230
91.0517 0.6 230
96.024 0.5 192
106.0187 0.8 307
107.026 0.5 192
109.9777 1 384
131.0281 0.9 345
132.0339 0.4 153
//