ACCESSION: MSBNK-BAFG-CSL23111017059
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0pi3-4590000000-af9acdfc5b9e451a58cb
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  55.0186 0.6 23
  56.0494 16.2 629
  65.0388 0.9 34
  70.0652 25 971
  73.0281 0.7 27
  91.0543 13.9 540
  99.0441 5.6 217
  100.0518 9 349
  100.0751 25.7 999
  104.0614 0.6 23
  119.049 3.2 124
  120.0567 1.2 46
  121.0266 0.5 19
  133.0661 1.1 42
  135.994 0.9 34
  145.0643 0.4 15
  147.0449 2.5 97
  148.0506 1 38
  153.0203 0.4 15
  163.0061 14 544
  164.0001 0.8 31
  164.0131 2.3 89
  165.0231 1.3 50
  165.0603 0.7 27
  177.0229 0.7 27
  177.054 0.4 15
  179.0623 0.7 27
  181.0162 1.1 42
  189.0212 0.4 15
  191.0691 1.7 66
  192.0702 5.9 229
  193.0749 2.3 89
  202.0308 0.5 19
  203.0359 0.5 19
  207.093 2.8 108
  208.0634 1.3 50
  208.0983 2.3 89
  215.0377 3.2 124
  216.0575 0.5 19
  217.0546 1.4 54
  218.0858 1.4 54
  220.0597 0.5 19
  221.0711 1.4 54
  226.0278 0.8 31
  227.0377 1.8 69
  228.046 3.1 120
  229.0522 1.4 54
  235.0859 1.1 42
  236.0955 3 116
  239.0403 0.6 23
  241.056 0.7 27
  243.0319 6.3 244
  243.0687 11 427
  244.0413 1.1 42
  252.0446 0.5 19
  253.0531 5.1 198
  255.0324 23.5 913
  256.0382 2.5 97
  257.0475 3.6 139
  268.0409 0.6 23
  269.0481 0.4 15
  270.0223 0.5 19
  270.055 0.4 15
  271.0648 11.4 443
  272.0362 0.9 34
  281.0475 1.7 66
  283.0641 0.7 27
  284.0372 1.6 62
  285.0438 8.9 345
  297.0455 0.5 19
  299.059 14.2 551
  309.0419 0.6 23
  327.052 1.3 50
//