ACCESSION: MSBNK-BAFG-CSL2311095544
RECORD_TITLE: Haloxyfop-methyl; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014u-6590000000-522cbf8a533302759bf3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.0419 3.9 442
  74.0159 0.5 56
  75.0249 1.5 170
  77.0406 0.4 45
  91.0551 8.8 999
  92.026 0.6 68
  103.0542 0.6 68
  139.0391 0.4 45
  140.049 0.9 102
  158.0403 0.6 68
  159.0481 0.5 56
  159.9757 0.8 90
  168.0234 1 113
  168.0439 1.9 215
  175.0169 0.7 79
  179.9816 2.1 238
  182.026 0.7 79
  187.0437 0.5 56
  188.0334 0.9 102
  189.0357 1.7 192
  190.0447 0.6 68
  197.9908 1 113
  203.0134 1.1 124
  208.0348 0.8 90
  209.0424 4.4 499
  216.0253 3.1 351
  217.9946 0.5 56
  218.0386 0.9 102
  219.0051 0.7 79
  224.0043 0.5 56
  232.0137 0.9 102
  237.0366 1 113
  243.0034 0.5 56
  246.0271 0.4 45
  252.0025 0.8 90
  269.0174 0.6 68
  269.998 0.6 68
  272.0072 3.5 397
  288.0006 3.2 363
//