ACCESSION: MSBNK-BAFG-CSL23111017058
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0w29-4900000000-ff99373eedf10203cc10
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  39.0228 0.9 52
  41.0395 0.4 23
  42.0338 0.6 35
  50.0157 0.6 35
  51.023 1.4 82
  54.0339 0.7 41
  55.0184 0.6 35
  55.0421 1.5 88
  56.0494 2.7 158
  61.9799 0.5 29
  62.0156 0.6 35
  63.0227 1 58
  65.0388 2 117
  70.0655 2.1 123
  72.9838 0.7 41
  73.0079 0.9 52
  74.0152 2.5 146
  75.0227 2.2 129
  77.0385 2.9 170
  88.0318 0.4 23
  89.0384 1.6 94
  90.0471 0.6 35
  91.0543 2 117
  99.0104 3.2 188
  99.0438 0.9 52
  100.0186 17 999
  102.0343 1.3 76
  108.984 1.2 70
  109.9914 0.7 41
  112.0356 0.7 41
  114.0339 0.8 47
  114.046 0.5 29
  115.0537 0.5 29
  123.9941 0.7 41
  127.0541 0.4 23
  135.9949 2.1 123
  137.0015 0.6 35
  137.0387 1.9 111
  138.0323 0.5 29
  138.047 2.3 135
  139.0416 1 58
  139.053 0.8 47
  140.0502 1.6 94
  151.0533 0.4 23
  152.0526 1.2 70
  153.0455 0.4 23
  163.0076 0.9 52
  163.0429 0.8 47
  164.0008 2.2 129
  164.0503 10.5 617
  165.0506 3.4 199
  166.0648 1.1 64
  173.0147 0.5 29
  178.0641 0.5 29
  179.0612 0.7 41
  190.0531 0.6 35
  191.0617 1.9 111
  192.0694 2.1 123
  205.0749 0.4 23
//