ACCESSION: MSBNK-BAFG-CSL23111017057
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0w29-3900000000-52e6dfc9c55f53b89533
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  39.0232 0.8 50
  41.0381 0.5 31
  42.0341 0.7 43
  51.0231 1.2 75
  54.0344 0.7 43
  55.0181 0.9 56
  55.0418 1.1 69
  56.0492 2.8 175
  61.9787 0.5 31
  63.0238 0.7 43
  65.0386 2.9 182
  70.0651 3.3 207
  73.0079 0.9 56
  74.0149 1.5 94
  75.023 1.7 106
  77.0384 2.5 157
  89.0391 0.5 31
  90.0352 0.5 31
  91.0539 1.9 119
  98.9998 0.7 43
  99.0104 2.3 144
  99.0444 1.3 81
  100.0182 15.9 999
  102.0345 0.8 50
  108.9833 0.6 37
  109.9911 0.7 43
  113.0374 0.5 31
  122.9998 0.8 50
  123.996 0.5 31
  128.0505 0.5 31
  135.9948 3.3 207
  137.002 1.4 87
  137.0385 1.4 87
  138.0472 2.9 182
  139.0423 0.9 56
  139.0538 0.7 43
  140.0485 1.8 113
  149.0141 0.8 50
  152.0126 0.4 25
  152.0536 0.7 43
  154.0509 0.4 25
  162.0368 0.4 25
  163.0056 2.2 138
  163.048 0.9 56
  164.0018 3.7 232
  164.0494 10.7 672
  165.0462 2.1 131
  165.0583 1.7 106
  166.0657 1 62
  167.0729 0.4 25
  168.0696 0.5 31
  174.0136 0.6 37
  177.0581 0.5 31
  179.0625 1 62
  180.0811 0.6 37
  190.0551 1.2 75
  191.0611 3.2 201
  192.0687 3.6 226
  193.0803 0.6 37
  194.0835 0.7 43
  205.0763 0.9 56
  215.039 0.6 37
//