ACCESSION: MSBNK-BAFG-CSL23111018158
RECORD_TITLE: Fluroxypyr; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-006x-7900000000-03dbab0bbb7ea16119d9
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  46.9686 0.5 19
  48.984 1.7 67
  56.0056 0.8 31
  57.014 0.7 27
  61.9796 0.6 23
  62.9626 1.2 47
  64.017 1.3 51
  66.9741 8.3 329
  69.0018 0.5 19
  70.0078 1.8 71
  70.9683 0.6 23
  71.9749 1.6 63
  72.9826 1.6 63
  73.9787 1.7 67
  74.9865 0.8 31
  77.0121 1.4 55
  82.008 2.5 99
  82.9442 3.5 138
  83.0155 1.4 55
  84.0234 1.6 63
  85.9785 2.2 87
  89.9656 1.6 63
  90.9737 25.2 999
  91.0289 0.8 31
  91.9688 1.4 55
  93.9852 1.2 47
  96.9709 0.8 31
  97.9785 2.3 91
  98.9872 3.1 122
  99.9939 0.5 19
  100.9339 1.8 71
  103.9695 0.7 27
  105.9357 0.5 19
  105.9837 1.2 47
  106.9444 8.5 336
  109.019 0.9 35
  109.9772 0.5 19
  110.0268 1.7 67
  111.0337 4.9 194
  112.9887 2.4 95
  115.9682 2 79
  116.9758 3.1 122
  117.9841 4.9 194
  118.9934 2.2 87
  120.9523 0.6 23
  121.9547 1.2 47
  122.948 0.5 19
  124.9351 19.6 777
  124.9881 0.7 27
  125.9958 3.2 126
  131.9393 1.9 75
  132.9981 0.5 19
  133.9562 4.5 178
  142.9775 0.8 31
  143.9869 6.3 249
  144.9957 1.1 43
  146.0041 3.3 130
  151.9471 5.7 225
  160.9663 0.7 27
  178.9589 0.7 27
//