ACCESSION: MSBNK-BAFG-CSL23111017061
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0c03-6960000000-27eb50c5e1ba4b4e6fed
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  42.0344 0.7 27
  55.0177 1.1 43
  55.0414 0.5 19
  56.0496 16 634
  65.0387 3.2 126
  70.0653 24.4 967
  73.0297 0.5 19
  77.0382 0.9 35
  79.0541 0.5 19
  91.054 11.9 471
  99.0445 8.4 333
  100.0179 1.7 67
  100.0525 5.4 214
  100.0757 5.1 202
  104.0611 0.5 19
  105.0698 0.6 23
  119.0497 2.2 87
  120.0564 0.8 31
  123.996 0.4 15
  126.0097 0.9 35
  131.0488 0.7 27
  133.0659 0.4 15
  135.9948 2.3 91
  137.0037 0.8 31
  145.0617 0.5 19
  147.045 1.1 43
  153.0193 1 39
  163.0068 25.2 999
  164.0023 6.3 249
  164.05 1.6 63
  165.0235 1.3 51
  165.0581 2.9 114
  166.0661 0.7 27
  174.0106 0.6 23
  177.0213 0.7 27
  178.029 0.4 15
  179.0623 0.9 35
  180.0683 1.5 59
  181.0191 0.7 27
  181.0852 0.6 23
  189.0232 0.5 19
  191.0615 2.2 87
  192.0691 18.7 741
  193.0766 3.1 122
  194.0848 1.1 43
  200.0257 1.3 51
  201.0281 1.5 59
  202.0293 1 39
  203.0361 0.7 27
  207.0935 3.3 130
  208.0636 2.1 83
  208.1002 1.6 63
  215.0377 3.9 154
  216.0465 0.6 23
  218.0857 1.5 59
  220.0644 0.6 23
  221.0717 1.6 63
  226.0304 1.5 59
  227.0381 2.8 111
  228.0461 3 118
  229.0529 2.2 87
  235.0885 0.8 31
  239.0371 1 39
  241.0547 1.2 47
  243.0329 1.6 63
  243.0697 1.5 59
  244.0415 0.9 35
  252.0467 0.8 31
  253.0532 1.4 55
  254.032 0.5 19
  255.0332 15.9 630
  256.0408 1.2 47
  257.0485 7 277
  268.0415 0.5 19
  269.0509 0.6 23
  271.0645 1 39
  281.0486 0.4 15
  284.0368 0.5 19
  285.044 3.5 138
  299.062 0.8 31
//