ACCESSION: MSBNK-BAFG-CSL23111018153
RECORD_TITLE: Fluroxypyr; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0f7o-1900000000-5e138fb8765b25b5f0a8
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  48.9833 1.1 45
  62.9631 2 82
  66.974 3.7 152
  72.984 0.9 37
  73.9784 0.9 37
  82.0077 0.7 28
  82.9438 3.2 132
  84.0247 0.6 24
  85.979 0.8 33
  90.9737 15.3 631
  91.0247 0.4 16
  93.9841 1.3 53
  97.978 1.5 61
  98.9868 1.6 66
  99.995 1.1 45
  100.9352 0.6 24
  105.984 0.5 20
  106.9446 7.5 309
  109.0177 0.9 37
  109.9786 0.7 28
  110.0265 2.4 99
  111.035 4.5 185
  112.9893 1.5 61
  115.9698 1.4 57
  116.9775 0.5 20
  117.9844 11 454
  118.9921 2.1 86
  120.9517 0.8 33
  121.9549 1.2 49
  124.9344 13.5 557
  124.9897 4.6 189
  125.9962 4.4 181
  126.9509 0.8 33
  129.9827 0.7 28
  131.9391 1.4 57
  132.9938 0.8 33
  133.9549 20.6 850
  142.9789 3.3 136
  143.9875 12.7 524
  144.9948 18.2 751
  146.0035 19 784
  151.9457 24.2 999
  152.9531 1.2 49
  153.9601 0.4 16
  160.9656 13.9 573
  163.009 0.6 24
  165.9573 0.5 20
  175.9535 0.5 20
  178.9577 20.6 850
  180.9721 13 536
  182.9192 0.9 37
  196.9659 3.4 140
  200.9239 0.8 33
  210.9258 0.5 20
//