ACCESSION: MSBNK-BAFG-CSL23111017051
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ikc-3900000000-9ef79913cbf50e89546f
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  39.0232 1.2 90
  41.0381 0.4 30
  42.0342 0.5 37
  50.0153 0.7 52
  51.023 1 75
  55.0173 0.8 60
  55.0415 1.3 98
  56.0496 3.8 287
  63.0228 0.6 45
  65.0386 2.7 204
  70.0652 5.3 401
  74.015 0.9 68
  75.0228 1.6 121
  77.0385 2.3 174
  88.0315 0.5 37
  89.0375 0.5 37
  90.0344 0.6 45
  91.0541 3 227
  99.0006 0.6 45
  99.0105 1.7 128
  99.0439 2.3 174
  100.0182 13.2 999
  102.0346 0.8 60
  103.0541 0.5 37
  108.984 0.9 68
  109.9914 1.1 83
  110.9997 0.8 60
  114.0343 0.5 37
  123.9957 0.9 68
  126.049 0.4 30
  130.0398 0.4 30
  135.9948 3.1 234
  137.0034 1.6 121
  137.0393 1 75
  138.0465 3.9 295
  139.0404 0.5 37
  139.0548 0.9 68
  140.0501 1.1 83
  141.0489 0.6 45
  152.0507 0.5 37
  153.045 0.6 45
  163.0057 2.9 219
  164.0017 6.1 461
  164.0497 11.5 870
  165.044 1.3 98
  165.0569 3.2 242
  166.0645 0.9 68
  167.0705 0.6 45
  173.0155 0.4 30
  174.0106 0.9 68
  179.0605 1.8 136
  180.071 0.4 30
  189.0454 0.8 60
  190.0537 0.8 60
  191.0599 4.1 310
  192.0681 6.1 461
  193.0758 0.7 52
  194.0852 0.5 37
  202.0272 0.4 30
  205.0781 1.1 83
  206.0837 0.5 37
  207.0904 0.4 30
  226.029 0.6 45
  227.0399 0.6 45
//