ACCESSION: MSBNK-BAFG-CSL23111018155
RECORD_TITLE: Fluroxypyr; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-0900000000-bb299f2e90913b6c9136
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  62.9625 1.6 16
  66.9744 1.3 13
  82.944 1.4 14
  90.9744 5.4 57
  97.9789 1 10
  99.9954 1.1 11
  106.9438 3.4 35
  110.0255 2.1 22
  111.0353 1.4 14
  117.9845 8.6 90
  118.9939 1.1 11
  124.9352 4.6 48
  124.9893 5.6 59
  125.9968 2.6 27
  129.9842 1.2 12
  131.9392 1 10
  133.9546 18.2 192
  142.9797 2.5 26
  143.9869 7.4 78
  144.9961 32.8 346
  146.0035 20.8 219
  151.9458 21.5 227
  152.9549 1.2 12
  160.9661 41.9 442
  163.0046 1.3 13
  165.9657 1.1 11
  172.9871 0.9 9
  178.957 49.4 522
  180.9727 94.5 999
  196.9663 10.3 108
  200.9269 2.2 23
  208.9676 5.1 53
//