MassBank Record: MSBNK-BAFG-CSL23111017053
ACCESSION: MSBNK-BAFG-CSL23111017053
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0kfw-3590000000-f5004258d67541f6936e
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
55.0412 0.6 11
56.0494 15.6 299
70.0652 22.2 425
73.028 0.7 13
91.0542 11.8 226
99.0438 4.6 88
100.0537 6.7 128
100.0751 50.8 974
118.0843 0.7 13
119.0489 4.3 82
120.0563 0.6 11
133.0651 1.1 21
137.0595 0.6 11
147.0439 3 57
148.052 0.6 11
163.005 6.2 118
164.0159 0.5 9
165.0203 0.6 11
181.0153 1.5 28
191.0708 2.2 42
192.0774 4.1 78
193.0749 0.6 11
207.0921 1.6 30
208.0986 1.5 28
215.0376 1.3 24
227.0391 0.6 11
228.0461 1 19
229.0521 1.1 21
235.0895 0.7 13
236.095 4.3 82
243.033 8 153
243.0685 10.5 201
244.0426 0.7 13
249.0646 0.8 15
253.0538 3.8 72
254.0605 0.7 13
255.0323 11.6 222
255.0674 1.2 23
256.0382 1.5 28
257.0476 2.4 46
270.0185 0.6 11
271.0298 1.9 36
271.0644 29.5 565
281.0478 3.1 59
283.0658 1.7 32
284.0362 1.2 23
285.0433 5.4 103
297.0452 0.7 13
299.059 52.1 999
309.0428 1.2 23
327.054 12.5 239
371.0808 2 38
//