ACCESSION: MSBNK-BAFG-CSL23111017055
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0w29-5900000000-b55bed92912c964b6fc1
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  39.0232 1.3 88
  41.0389 0.5 34
  42.0337 0.5 34
  50.0153 0.9 61
  51.0232 1.4 95
  54.0336 0.6 41
  55.018 0.8 54
  55.0419 1.7 116
  56.0495 2.3 157
  61.9791 0.4 27
  62.0147 0.5 34
  63.0227 1.3 88
  65.0388 1.4 95
  70.0652 1.5 102
  72.9836 0.8 54
  73.0074 1.2 82
  74.015 2.3 157
  75.0226 2.2 150
  77.0378 1.6 109
  86.0148 0.5 34
  87.0222 0.4 27
  88.0184 0.5 34
  89.0394 0.9 61
  91.0544 1.4 95
  99.0106 4.9 335
  99.0437 0.9 61
  100.0185 14.6 999
  102.0337 1.3 88
  108.984 0.9 61
  109.992 0.7 47
  112.0232 0.5 34
  113.0378 1 68
  114.0335 0.6 41
  115.0538 0.5 34
  123.0005 0.5 34
  126.0438 0.4 27
  128.0486 0.4 27
  130.0415 0.4 27
  135.9963 1.3 88
  137.0027 0.6 41
  137.0383 2.2 150
  138.0336 1.3 88
  138.0467 1.8 123
  139.0432 0.4 27
  139.0544 1.1 75
  140.0495 1.4 95
  141.0478 0.4 27
  151.047 0.4 27
  152.0497 0.6 41
  153.0492 0.4 27
  154.0484 0.8 54
  162.0354 0.6 41
  163.0071 0.5 34
  163.0434 0.6 41
  164.0002 1.5 102
  164.0495 8.8 602
  165.0462 1 68
  165.0582 0.8 54
  174.009 0.4 27
  177.0532 0.5 34
  179.0616 0.8 54
  189.0463 1.1 75
  190.0518 0.8 54
  191.0623 1.1 75
  192.0668 1 68
//