MassBank Record: MSBNK-BAFG-CSL23111017047
ACCESSION: MSBNK-BAFG-CSL23111017047
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0c03-5790000000-281da2df7e7f3a3afcd1
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
42.034 0.5 20
55.0178 0.6 25
55.0418 0.7 29
56.0249 0.4 16
56.0499 14.5 608
65.0389 2.4 100
70.0652 23.8 999
73.0281 0.5 20
77.0386 0.5 20
91.0544 11.7 491
99.044 7.3 306
100.0525 7.4 310
100.0757 9.8 411
104.0612 0.6 25
119.0485 2.4 100
120.0592 1 41
126.0111 0.8 33
131.0469 0.6 25
133.0646 1 41
135.9936 1.3 54
137.0034 0.5 20
137.0587 0.4 16
145.0677 0.5 20
147.0445 1.9 79
153.0212 0.4 16
163.006 19.4 814
164.0012 2.4 100
164.0128 1.6 67
164.0507 0.8 33
165.0211 1.5 62
165.0563 1.3 54
177.0199 1 41
178.0298 0.6 25
179.0591 0.8 33
180.0687 1.5 62
181.0154 0.7 29
181.0884 0.6 25
188.0278 0.9 37
189.021 0.5 20
191.0622 1.1 46
192.0686 10.8 453
193.0774 2 83
194.0845 0.5 20
200.0261 0.8 33
201.0348 0.5 20
202.0304 1.4 58
203.0379 0.5 20
207.056 0.4 16
207.0916 3.9 163
208.0654 2.4 100
208.1001 3.3 138
215.0383 4.2 176
216.0465 0.5 20
218.0848 1.8 75
220.0633 0.7 29
221.0714 1.3 54
226.0329 1 41
227.0378 2 83
228.046 4.1 172
229.0553 2.2 92
235.0857 1.7 71
236.0945 0.6 25
239.0377 0.9 37
243.0342 3.1 130
243.0679 5.3 222
244.0396 0.8 33
249.0636 0.6 25
252.0478 0.7 29
253.0527 2.9 121
255.0335 23.6 990
256.0399 2.4 100
257.0488 7.1 298
268.038 0.6 25
269.0485 0.6 25
270.0198 0.7 29
271.0641 3.1 130
281.047 0.9 37
284.0343 0.7 29
285.0439 8.7 365
299.0586 2.1 88
//