ACCESSION: MSBNK-BAFG-CSL23111018159
RECORD_TITLE: Fluroxypyr; LC-ESI-QTOF; MS2; 100 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$NAME: Fluroxypyr
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₇H₅Cl₂FN₂O₃
CH$EXACT_MASS: 253.9661
CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F
CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)
CH$LINK: CAS 69377-81-7
CH$LINK: INCHIKEY MEFQWPUMEMWTJP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 8.859 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 254.9734
MS$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$SPLASH: splash10-00du-9200000000-2bf81cd4f15c6223ba9a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  30.9978 0.8 74
  46.9679 1 93
  48.9839 0.9 84
  51.0108 0.6 56
  52.0186 0.6 56
  53.0133 0.4 37
  56.0055 1.2 112
  57.0132 0.9 84
  60.9839 0.6 56
  61.9784 1.2 112
  62.0013 0.6 56
  62.9621 0.4 37
  63.0105 0.4 37
  64.0173 1 93
  65.9653 0.5 46
  66.9739 5.1 476
  70.0087 3.3 308
  70.9675 1.2 112
  71.9752 2.9 270
  72.9823 1 93
  73.9796 0.8 74
  74.9878 0.8 74
  77.0129 2.8 261
  81.0004 0.8 74
  82.0085 2 186
  82.9451 1.3 121
  83.016 1.3 121
  83.9756 0.4 37
  84.0244 0.6 56
  85.9781 3.3 308
  89.966 6.5 606
  90.9738 10.2 952
  91.9687 1 93
  96.9704 0.8 74
  97.9779 0.5 46
  98.9855 0.9 84
  100.9347 1 93
  101.9679 0.5 46
  105.9365 0.8 74
  105.9844 0.8 74
  106.9444 2.2 205
  115.9689 1.1 102
  116.9767 0.8 74
  121.9519 0.4 37
  124.9347 10.7 999
  131.9368 0.5 46
//