ACCESSION: MSBNK-BAFG-CSL23111018152
RECORD_TITLE: Fluroxypyr; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0079-9000000000-81d08dfc3d5dc1988ff1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  30.998 1.5 288
  37.0072 1 192
  46.0083 0.6 115
  46.9679 1.3 249
  51.0094 1.9 365
  52.0187 0.6 115
  54.9976 1.3 249
  56.0057 1.3 249
  60.9854 0.4 76
  61.9779 0.9 172
  62.0024 0.7 134
  63.0109 0.6 115
  64.0189 0.6 115
  66.9733 2.1 403
  70.0077 2.9 557
  70.9681 1.7 326
  71.9751 2.3 441
  72.9819 0.5 96
  74.9857 0.7 134
  76.006 0.9 172
  77.0128 3.9 749
  82.0083 0.5 96
  82.9458 0.5 96
  85.9789 3.8 730
  89.9658 5.2 999
  90.9728 2.2 422
  91.9685 0.6 115
  96.9706 0.6 115
  106.9445 0.7 134
  124.9345 1.6 307
//