ACCESSION: MSBNK-BAFG-CSL2311095551
RECORD_TITLE: Haloxyfop-methyl; LC-ESI-QTOF; MS2; 90 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$NAME: Haloxyfop-methyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₆H₁₃ClF₃NO₄
CH$EXACT_MASS: 375.0485
CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3
CH$LINK: CAS 69806-40-2
CH$LINK: INCHIKEY MFSWTRQUCLNFOM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 14.891 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 376.0558
MS$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$SPLASH: splash10-00mo-7920000000-45b164073d36fff0cf32
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.042 3.4 999
  74.018 0.7 205
  75.0256 1.4 411
  77.0401 0.8 235
  91.0546 1.9 558
  109.9784 0.5 146
  140.0487 1.8 528
  151.036 0.8 235
  158.0412 0.7 205
  159.9749 1.3 381
  162.0248 0.7 205
  168.0412 0.5 146
  179.9806 1.1 323
  182.0293 0.5 146
  188.0301 0.5 146
  189.0377 0.8 235
  190.046 1.3 381
  208.0364 0.6 176
  209.0428 0.6 176
  216.0267 1.2 352
  218.0401 0.8 235
//