ACCESSION: MSBNK-BAFG-CSL23111017052
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0w29-8900000000-5daac5f5abd6f48da7f6
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  39.0228 1.4 114
  42.0343 0.5 40
  50.0153 0.7 57
  51.0233 2 163
  54.0345 1 81
  55.0184 0.5 40
  55.0421 1.6 131
  56.0495 1.3 106
  61.9786 0.6 49
  62.0145 0.8 65
  63.0233 1.8 147
  65.0388 1.2 98
  70.0651 1.1 90
  72.9838 0.6 49
  73.0082 1.3 106
  74.0153 3.6 294
  75.0228 2.5 204
  77.0395 1.6 131
  86.015 0.7 57
  87.0227 1.1 90
  88.0297 1 81
  89.0393 1.2 98
  90.033 0.4 32
  91.054 1.1 90
  99.0109 5.7 466
  100.0184 12.2 999
  102.0331 0.9 73
  108.9833 0.7 57
  109.9923 0.9 73
  112.0297 0.7 57
  113.0388 1 81
  114.0337 1.1 90
  123.0045 0.5 40
  127.0413 0.4 32
  135.9944 0.5 40
  137.0392 2.2 180
  138.0347 1.4 114
  138.0457 1.3 106
  139.0431 0.7 57
  139.054 0.6 49
  140.0503 1.1 90
  151.0551 0.6 49
  153.0437 0.4 32
  162.034 0.6 49
  163.0429 0.8 65
  164.0048 0.7 57
  164.0499 5.4 442
  165.0459 1.3 106
  189.0428 0.6 49
  190.056 0.6 49
  191.0624 0.9 73
  192.0685 0.7 57
  205.0784 0.4 32
//