ACCESSION: MSBNK-BAFG-CSL23111018156
RECORD_TITLE: Fluroxypyr; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00dr-9100000000-7e6d3550c20b23eb48c8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  30.9981 1.1 171
  37.0072 0.5 78
  46.0091 0.5 78
  46.9675 1.1 171
  48.9837 0.6 93
  51.0107 0.8 124
  53.0136 0.7 109
  54.9978 0.9 140
  56.0066 1.3 202
  57.0152 0.5 78
  60.9868 0.7 109
  61.9791 0.7 109
  62.0008 0.5 78
  63.0092 0.6 93
  64.0172 0.6 93
  65.9662 0.5 78
  66.9741 3.1 483
  70.0082 4.1 639
  70.9672 1.5 234
  71.9755 2.2 343
  73.9783 0.6 93
  77.0127 3.8 593
  81.0017 0.6 93
  82.0088 1.2 187
  82.9448 0.4 62
  83.0163 0.5 78
  85.9788 3.1 483
  89.9666 6.4 999
  90.9741 4.1 639
  96.9708 0.7 109
  98.9857 0.4 62
  100.9351 0.5 78
  101.9658 0.4 62
  105.9354 0.4 62
  105.9847 0.5 78
  106.9451 0.8 124
  124.9354 2.8 437
//