ACCESSION: MSBNK-BAFG-CSL2311095546
RECORD_TITLE: Haloxyfop-methyl; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-052f-6960000000-202af739842da843ee09
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.0431 3 599
  65.0534 0.5 99
  74.0177 0.7 139
  75.0264 2.1 419
  77.041 0.6 119
  91.0552 5 999
  91.084 0.5 99
  92.0272 0.5 99
  103.0553 0.4 79
  108.964 0.6 119
  140.0497 1.6 319
  151.0358 0.7 139
  158.0392 1.1 219
  159.0495 1 199
  159.9759 1.4 279
  162.0286 0.9 179
  168.0206 0.4 79
  168.0415 1 199
  175.0162 0.8 159
  179.9835 1.7 339
  180.0042 0.5 99
  182.0337 0.5 99
  182.06 0.5 99
  187.0415 0.6 119
  188.0302 1 199
  189.0384 1.5 299
  190.0487 1.8 359
  197.994 0.6 119
  203.018 0.4 79
  208.0344 1.5 299
  209.0443 3.1 619
  216.0256 1.5 299
  218.0397 0.7 139
  226.0483 0.4 79
  232.0159 0.9 179
  243.0074 0.7 139
  269.9893 0.5 99
  272.0065 1.4 279
  288.0007 1.7 339
//