MassBank Record: MSBNK-BAFG-CSL23111017062
ACCESSION: MSBNK-BAFG-CSL23111017062
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 90 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$NAME: Propaquizafop
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C22H22ClN3O5
CH$EXACT_MASS: 443.1248
CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C
CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3
CH$LINK: CAS
111479-05-1
CH$LINK: INCHIKEY
FROBCXTULYFHEJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 15.307 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 444.1321
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: splash10-03dl-4910000000-f541b1f9faaba37f3b25
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
39.0235 0.5 43
41.039 0.5 43
42.0341 0.5 43
54.0342 0.4 34
55.0178 1 86
55.0415 1.3 111
56.0263 0.4 34
56.0498 6.9 594
63.024 0.7 60
65.0384 3 258
70.0653 9.7 835
75.0226 1.2 103
77.0385 2.4 206
89.0385 0.7 60
90.0467 0.4 34
91.0545 5.3 456
98.999 0.5 43
99.0111 0.5 43
99.0442 4.5 387
100.018 6.4 551
100.0519 1.2 103
100.0769 0.5 43
103.054 0.5 43
114.0459 0.5 43
115.0538 0.4 34
119.0488 0.8 68
123.995 1.1 94
126.0102 0.5 43
135.9949 4.4 378
137.0033 1.3 111
137.0371 0.5 43
138.0475 2.2 189
139.0527 0.5 43
140.0495 0.6 51
142.0527 0.6 51
149.017 0.5 43
152.0141 0.4 34
152.0485 0.4 34
153.0523 0.8 68
163.0063 10 861
164.0017 11.6 999
164.0495 5.4 465
165.0579 4.1 353
166.0524 0.5 43
166.0646 1.3 111
167.0714 0.4 34
173.0145 0.7 60
174.0105 1.1 94
177.0209 0.5 43
179.061 2 172
180.0699 1.8 155
181.074 0.4 34
190.0568 1.3 111
191.0608 4.3 370
192.0686 11.4 981
193.0765 1.3 111
194.0861 0.7 60
200.0244 0.9 77
202.0292 0.7 60
205.0747 0.6 51
206.0844 0.7 60
207.0925 1.4 120
215.0366 0.8 68
217.0762 0.4 34
218.0875 0.5 43
221.0711 0.7 60
226.0298 1.7 146
227.0364 1.9 163
228.0451 0.6 51
229.0531 0.8 68
239.0388 0.9 77
253.0539 0.7 60
255.034 1.6 137
257.0476 0.7 60
//