ACCESSION: MSBNK-BAFG-CSL23111017054
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0zmj-3591000000-8a9ba8cbddea6dc6d73a
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.0421 0.4 11
  56.0497 13.1 361
  65.0384 0.6 16
  70.0654 19.8 546
  91.0541 8.9 245
  99.0441 4.6 126
  100.0543 7 193
  100.0757 36.2 999
  119.0492 2.3 63
  120.0587 0.5 13
  126.0086 0.5 13
  133.0644 0.6 16
  147.0437 1.8 49
  148.0533 0.6 16
  153.02 0.4 11
  163.0061 6.5 179
  164.0033 1 27
  165.0214 0.8 22
  177.0231 0.5 13
  177.0557 0.6 16
  181.0178 0.9 24
  191.0706 2.3 63
  192.0746 5 137
  193.0753 1.1 30
  207.0908 1.8 49
  208.0713 0.5 13
  208.1002 0.8 22
  215.0387 1.3 35
  218.0843 0.9 24
  221.0686 0.5 13
  227.0412 0.5 13
  228.0445 1.2 33
  229.0532 1.1 30
  235.0886 1 27
  236.0949 2.5 68
  243.0338 4.9 135
  243.0692 9.7 267
  249.066 0.6 16
  253.0536 3 82
  254.0348 0.4 11
  255.0336 12 331
  255.068 0.6 16
  256.041 2 55
  257.0474 1.5 41
  268.039 1.1 30
  270.0177 0.9 24
  271.0346 1.2 33
  271.0644 15.6 430
  272.036 1 27
  281.0495 2.2 60
  283.0637 1.2 33
  284.0345 1.2 33
  285.0433 5.1 140
  299.0599 33.6 927
  309.0473 0.4 11
  327.0541 10.2 281
  371.0839 3.6 99
//