ACCESSION: MSBNK-BAFG-CSL23111017050
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-08ml-5930000000-f0c44f2ec8a4d228d485
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  41.0389 0.4 21
  42.0343 0.7 38
  55.018 0.6 32
  55.0416 1.1 59
  56.0496 10.9 591
  65.0385 3.6 195
  70.0652 16.4 890
  75.0232 0.7 38
  77.0386 2 108
  91.0546 7.4 401
  98.9997 0.7 38
  99.044 6.1 331
  100.0182 3.2 173
  100.0533 2.9 157
  100.0752 1.7 92
  103.054 0.4 21
  105.0702 0.5 27
  119.0491 0.9 48
  120.0562 0.4 21
  121.0284 0.4 21
  123.9954 0.4 21
  126.0101 0.4 21
  135.9951 3.2 173
  137.0027 1.3 70
  138.0459 1.2 65
  147.0443 0.4 21
  152.048 0.5 27
  153.058 0.5 27
  154.0643 0.5 27
  163.0069 18.4 999
  164.0007 7.7 418
  164.0501 2.8 152
  165.0223 0.6 32
  165.0576 6.1 331
  166.0649 1.2 65
  168.0672 0.4 21
  173.0156 0.6 32
  174.0108 0.4 21
  177.0218 1.2 65
  178.0555 0.4 21
  179.0596 2.1 114
  180.0696 1.7 92
  181.0155 0.7 38
  181.0777 0.4 21
  188.028 0.5 27
  189.0212 0.4 21
  190.0636 0.6 32
  191.0599 2.9 157
  192.069 18.4 999
  193.0755 2.2 119
  194.0866 0.7 38
  200.027 1.2 65
  201.0236 0.8 43
  202.0301 1.1 59
  203.0369 0.9 48
  205.0769 0.4 21
  206.0848 0.4 21
  207.0927 2.4 130
  208.0621 1.5 81
  208.1 1.1 59
  215.0377 2.3 124
  217.0748 0.8 43
  218.0855 1.4 76
  220.0635 0.6 32
  221.072 0.8 43
  226.0295 2.2 119
  227.0369 2.4 130
  228.044 1.6 86
  229.0295 0.5 27
  229.0546 2 108
  235.0904 0.5 27
  239.0396 1.1 59
  241.053 0.9 48
  243.0723 1.5 81
  252.0451 1.2 65
  255.0325 4.7 255
  256.0401 0.7 38
  257.0488 3.2 173
  285.043 1.3 70
//