ACCESSION: MSBNK-BAFG-CSL23111015106
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 90 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$NAME: Fluazifop
CH$COMPOUND_CLASS: Herbicide; Transformation_product
CH$FORMULA: C₁₅H₁₂F₃NO₄
CH$EXACT_MASS: 327.0718
CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
CH$LINK: CAS 69335-91-7
CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11.668 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 326.0646
MS$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$SPLASH: splash10-0c00-4900000000-eeadd45fe54c9d064fc1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  41.0028 0.6 47
  41.9975 0.6 47
  49.0076 0.5 39
  50.0029 0.9 71
  64.0176 0.4 31
  66.9972 3.7 295
  68.9938 1.2 95
  73.0062 0.5 39
  74.0017 4.4 351
  76.0174 0.6 47
  78.9973 0.5 39
  86.0015 0.6 47
  87.004 0.6 47
  88.0183 0.7 55
  94.9921 2.8 223
  97.0068 1 79
  98.0027 0.6 47
  101.0416 0.5 39
  106.0075 0.6 47
  108.02 12.5 999
  111.0098 0.9 71
  111.0219 1.2 95
  112.0182 1 79
  114.9986 5 399
  118.0287 0.8 63
  122.0041 2.1 167
  123.0213 0.4 31
  124.0173 1 79
  131.0234 0.9 71
  132.0241 1.8 143
  136.0171 0.5 39
  137.027 0.8 63
  138.0334 4.1 327
  142.0098 3.2 255
  150.0351 0.4 31
  156.0236 1 79
  158.0407 1.7 135
  162.0166 2.2 175
  166.03 0.7 55
  186.0351 0.5 39
//