ACCESSION: MSBNK-BAFG-CSL23111017047
RECORD_TITLE: Propaquizafop; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0c03-5790000000-281da2df7e7f3a3afcd1
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  42.034 0.5 20
  55.0178 0.6 25
  55.0418 0.7 29
  56.0249 0.4 16
  56.0499 14.5 608
  65.0389 2.4 100
  70.0652 23.8 999
  73.0281 0.5 20
  77.0386 0.5 20
  91.0544 11.7 491
  99.044 7.3 306
  100.0525 7.4 310
  100.0757 9.8 411
  104.0612 0.6 25
  119.0485 2.4 100
  120.0592 1 41
  126.0111 0.8 33
  131.0469 0.6 25
  133.0646 1 41
  135.9936 1.3 54
  137.0034 0.5 20
  137.0587 0.4 16
  145.0677 0.5 20
  147.0445 1.9 79
  153.0212 0.4 16
  163.006 19.4 814
  164.0012 2.4 100
  164.0128 1.6 67
  164.0507 0.8 33
  165.0211 1.5 62
  165.0563 1.3 54
  177.0199 1 41
  178.0298 0.6 25
  179.0591 0.8 33
  180.0687 1.5 62
  181.0154 0.7 29
  181.0884 0.6 25
  188.0278 0.9 37
  189.021 0.5 20
  191.0622 1.1 46
  192.0686 10.8 453
  193.0774 2 83
  194.0845 0.5 20
  200.0261 0.8 33
  201.0348 0.5 20
  202.0304 1.4 58
  203.0379 0.5 20
  207.056 0.4 16
  207.0916 3.9 163
  208.0654 2.4 100
  208.1001 3.3 138
  215.0383 4.2 176
  216.0465 0.5 20
  218.0848 1.8 75
  220.0633 0.7 29
  221.0714 1.3 54
  226.0329 1 41
  227.0378 2 83
  228.046 4.1 172
  229.0553 2.2 92
  235.0857 1.7 71
  236.0945 0.6 25
  239.0377 0.9 37
  243.0342 3.1 130
  243.0679 5.3 222
  244.0396 0.8 33
  249.0636 0.6 25
  252.0478 0.7 29
  253.0527 2.9 121
  255.0335 23.6 990
  256.0399 2.4 100
  257.0488 7.1 298
  268.038 0.6 25
  269.0485 0.6 25
  270.0198 0.7 29
  271.0641 3.1 130
  281.047 0.9 37
  284.0343 0.7 29
  285.0439 8.7 365
  299.0586 2.1 88
//