ACCESSION: MSBNK-BAFG-CSL23111017056
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-03dl-3900000000-69097f81cf0dee33c20c
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  39.0226 0.6 63
  42.0343 0.4 42
  51.023 0.7 74
  54.0353 0.8 85
  55.0179 0.8 85
  55.0421 1.3 138
  56.0497 4.6 488
  63.0238 0.8 85
  65.0385 2.3 244
  70.0651 5.6 595
  74.0151 0.6 63
  75.0229 1.3 138
  77.0385 2.4 255
  79.0562 0.5 53
  91.0541 4.1 435
  99.0054 1.7 180
  99.0438 3.3 350
  100.0177 9.4 999
  100.0535 0.6 63
  102.0344 0.9 95
  108.9844 0.7 74
  109.9914 0.9 95
  110.999 0.5 53
  115.0395 0.6 63
  123.0021 0.5 53
  123.9944 0.9 95
  135.9945 4.7 499
  137.0013 1.3 138
  137.0382 0.5 53
  138.0459 2.2 233
  139.0563 0.5 53
  140.049 1.7 180
  142.052 0.4 42
  149.0125 0.6 63
  151.0551 0.6 63
  152.0148 1.2 127
  152.0509 1.1 116
  153.0552 0.8 85
  163.0058 4.5 478
  164.001 6.9 733
  164.0493 8.5 903
  165.0439 0.7 74
  165.0576 4 425
  166.0647 1.3 138
  168.0721 0.4 42
  173.0152 0.8 85
  174.0109 0.6 63
  177.0186 0.5 53
  179.0611 2.5 265
  180.0673 0.4 42
  190.053 0.6 63
  191.0603 5 531
  192.0686 7.6 807
  193.0774 1.8 191
  194.0845 0.7 74
  202.0283 0.4 42
  207.0914 0.7 74
  208.0689 0.4 42
  215.0376 0.5 53
  216.067 0.6 63
  217.0764 0.6 63
  218.0815 0.5 53
  226.0304 1 106
  227.0343 0.5 53
  228.051 0.5 53
//