ACCESSION: MSBNK-BAFG-CSL23111018164
RECORD_TITLE: Fluroxypyr; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-006x-9600000000-7c1511d0af30a7409684
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  46.9676 0.5 18
  48.9835 1.7 61
  52.0182 0.6 21
  56.0059 0.7 25
  57.012 0.7 25
  60.9838 0.6 21
  61.9791 0.8 28
  62.9625 0.9 32
  64.018 2.1 75
  65.966 0.5 18
  66.9736 8.5 306
  69.0011 0.6 21
  70.0088 2.3 82
  70.9673 0.8 28
  71.9756 2.8 100
  72.983 1.4 50
  73.9781 1.4 50
  74.9893 0.8 28
  77.0128 2.7 97
  80.9996 0.6 21
  82.0079 2.7 97
  82.9437 3.7 133
  83.0155 1.6 57
  83.9773 0.5 18
  84.0232 1.5 54
  85.9786 3.3 119
  86.9867 0.5 18
  89.9656 4 144
  90.9736 27.7 999
  91.0279 0.9 32
  91.97 1.3 46
  91.9806 0.5 18
  93.984 0.9 32
  96.97 1.1 39
  97.9779 1.7 61
  98.9864 3 108
  100.9347 1.1 39
  101.9652 0.5 18
  103.968 0.6 21
  105.937 1.1 39
  105.9844 1.5 54
  106.9436 7 252
  109.0183 0.9 32
  110.0261 0.9 32
  111.0353 3.4 122
  112.9892 2.2 79
  115.9686 2.2 79
  116.9769 2.2 79
  117.9845 2.1 75
  118.9914 1.7 61
  120.9533 0.6 21
  121.953 0.7 25
  122.9507 0.5 18
  124.9344 22.6 815
  125.9965 1.2 43
  131.939 1.7 61
  132.997 0.4 14
  133.9541 1.5 54
  143.9866 2.8 100
  146.0028 1.2 43
  151.9441 2.2 79
//