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
//