MassBank Record: MSBNK-BAFG-CSL23111017889
ACCESSION: MSBNK-BAFG-CSL23111017889
RECORD_TITLE: Clodinafop-Propargyl; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-056u-6910000000-81e27d683395e048717b
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
39.0217 0.6 49
51.0213 0.5 41
63.0212 2.2 183
64.0288 1.1 91
65.0366 5.4 449
74.0132 0.7 58
75.021 2.3 191
77.0365 3.2 266
81.0308 1.2 99
91.0521 12 999
92.0233 2 166
92.0597 0.6 49
94.0063 0.6 49
96.0223 0.6 49
101.036 0.8 66
102.044 0.7 58
103.0523 0.7 58
108.0226 0.5 41
109.0277 1 83
109.9769 2 166
119.0473 0.6 49
121.0427 0.5 41
127.0428 0.4 33
128.048 0.8 66
129.0426 0.5 41
129.9829 4.7 391
130.9899 0.5 41
131.0265 0.9 74
131.0472 0.7 58
132.0351 2.2 183
134.0379 1 83
139.0378 1 83
140.0453 0.5 41
140.987 0.6 49
143.9981 0.5 41
147.0468 0.5 41
147.9942 0.6 49
148.0533 0.6 49
149.0372 2.1 174
156.0405 0.6 49
158.0375 5 416
159.0462 7.7 641
167.0016 0.9 74
167.9984 0.8 66
169.0054 0.4 33
174.007 1.1 91
176.0478 2.8 233
182.0141 0.6 49
184.0535 0.9 74
187.0412 1.8 149
193.0071 1.1 91
194.015 0.5 41
202.066 0.5 41
210.009 0.5 41
222.0091 2.2 183
238.0034 3.9 324
//