ACCESSION: MSBNK-BAFG-CSL23111018162
RECORD_TITLE: Fluroxypyr; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00dr-9100000000-dcf8be8b973c47a8e717
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  30.9977 0.8 106
  46.0089 0.4 53
  46.9682 1.1 146
  48.9836 0.8 106
  51.0096 1.2 159
  52.0182 0.5 66
  53.0137 0.5 66
  54.997 0.6 79
  56.0046 1.3 173
  57.0129 0.5 66
  60.9844 0.9 119
  61.9778 0.8 106
  62.9637 0.4 53
  63.0098 0.5 66
  64.0169 1 133
  65.9659 0.5 66
  66.9742 3.7 492
  68.9994 0.4 53
  70.0082 3.8 506
  70.9668 1.8 239
  71.9753 2.5 333
  72.9832 0.7 93
  73.9778 0.6 79
  76.0047 0.4 53
  77.0137 3.1 412
  81.0017 0.6 79
  82.0086 1.4 186
  82.9439 0.9 119
  83.0165 0.7 93
  85.9788 3.7 492
  89.9655 7.5 999
  90.9741 5.3 705
  91.9703 0.6 79
  96.9696 1 133
  98.9851 0.9 119
  100.9345 0.9 119
  101.968 0.6 79
  105.9369 0.8 106
  105.9857 0.7 93
  106.9446 2.1 279
  115.9688 0.6 79
  124.9355 4.5 599
//