MassBank Record: MSBNK-BAFG-CSL23111017061
ACCESSION: MSBNK-BAFG-CSL23111017061
RECORD_TITLE: Propaquizafop; 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$NAME: Propaquizafop
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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: splash10-0c03-6960000000-27eb50c5e1ba4b4e6fed
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
42.0344 0.7 27
55.0177 1.1 43
55.0414 0.5 19
56.0496 16 634
65.0387 3.2 126
70.0653 24.4 967
73.0297 0.5 19
77.0382 0.9 35
79.0541 0.5 19
91.054 11.9 471
99.0445 8.4 333
100.0179 1.7 67
100.0525 5.4 214
100.0757 5.1 202
104.0611 0.5 19
105.0698 0.6 23
119.0497 2.2 87
120.0564 0.8 31
123.996 0.4 15
126.0097 0.9 35
131.0488 0.7 27
133.0659 0.4 15
135.9948 2.3 91
137.0037 0.8 31
145.0617 0.5 19
147.045 1.1 43
153.0193 1 39
163.0068 25.2 999
164.0023 6.3 249
164.05 1.6 63
165.0235 1.3 51
165.0581 2.9 114
166.0661 0.7 27
174.0106 0.6 23
177.0213 0.7 27
178.029 0.4 15
179.0623 0.9 35
180.0683 1.5 59
181.0191 0.7 27
181.0852 0.6 23
189.0232 0.5 19
191.0615 2.2 87
192.0691 18.7 741
193.0766 3.1 122
194.0848 1.1 43
200.0257 1.3 51
201.0281 1.5 59
202.0293 1 39
203.0361 0.7 27
207.0935 3.3 130
208.0636 2.1 83
208.1002 1.6 63
215.0377 3.9 154
216.0465 0.6 23
218.0857 1.5 59
220.0644 0.6 23
221.0717 1.6 63
226.0304 1.5 59
227.0381 2.8 111
228.0461 3 118
229.0529 2.2 87
235.0885 0.8 31
239.0371 1 39
241.0547 1.2 47
243.0329 1.6 63
243.0697 1.5 59
244.0415 0.9 35
252.0467 0.8 31
253.0532 1.4 55
254.032 0.5 19
255.0332 15.9 630
256.0408 1.2 47
257.0485 7 277
268.0415 0.5 19
269.0509 0.6 23
271.0645 1 39
281.0486 0.4 15
284.0368 0.5 19
285.044 3.5 138
299.062 0.8 31
//