ACCESSION: MSBNK-BAFG-CSL2311093763
RECORD_TITLE: Haloxyfop-2-ethoxyethyl; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Haloxyfop-2-ethoxyethyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₁₉ClF₃NO₅
CH$EXACT_MASS: 433.0904
CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3
CH$LINK: CAS 87237-48-7
CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 15.493 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 434.0977
MS$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$SPLASH: splash10-0076-5191000000-718539dbd43da1e1c605
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  45.042 1.7 127
  65.0415 0.5 37
  73.0679 0.8 60
  91.0554 13.3 999
  100.0533 0.9 67
  119.0496 1.2 90
  120.0588 0.5 37
  121.0298 0.4 30
  197.9921 0.8 60
  209.043 0.7 52
  232.0123 0.8 60
  235.0584 0.7 52
  237.0423 0.5 37
  245.0218 0.4 30
  247.0378 0.9 67
  252.0618 0.6 45
  260.0462 1.2 90
  270.0301 0.7 52
  272.0072 11.3 848
  288.0017 1 75
  288.0389 7.7 578
  298.0267 0.6 45
  316.0325 3.7 277
  344.0332 0.8 60
//