ACCESSION: MSBNK-BAFG-CSL23111018161
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$SPLASH: splash10-001i-0900000000-81e31c1a7a05fed4a3d7
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  48.9826 0.7 12
  62.9624 1.3 23
  66.9741 2.1 37
  82.9449 1.8 32
  90.9739 6.8 121
  93.9862 0.6 10
  97.9782 1.4 24
  98.9857 0.8 14
  99.9948 0.9 16
  100.9342 0.6 10
  106.9445 3.3 58
  110.0269 2 35
  111.0361 2.2 39
  116.976 0.7 12
  117.9858 8.9 158
  118.9925 1 17
  121.9543 0.7 12
  124.9356 7.5 133
  124.9894 4 71
  125.9984 4 71
  129.9849 1.2 21
  131.942 0.6 10
  133.9558 16.1 286
  142.9791 2.2 39
  143.9881 7.5 133
  144.9959 24 427
  146.0038 17.8 316
  151.9457 17.2 306
  152.9536 1.2 21
  153.9603 0.8 14
  160.9668 24.5 436
  163.01 0.9 16
  165.9633 0.7 12
  172.9874 0.7 12
  175.9493 0.6 10
  178.9572 29.7 528
  180.9732 56.1 999
  196.968 6.4 113
  200.9342 1.2 21
  208.9672 7.2 128
  210.9185 0.6 10
//