ACCESSION: MSBNK-BAFG-CSL23111015109
RECORD_TITLE: Fluazifop; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a4i-0900000000-fbcee2253ca5f88c8abf
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  41.0019 0.6 19
  49.0072 0.5 16
  66.9975 1 32
  68.994 1.3 42
  71.013 0.6 19
  74.0028 2 65
  94.9927 1.3 42
  97.0075 0.6 19
  101.0407 0.5 16
  106.009 0.6 19
  108.0204 30.4 999
  111.0118 0.4 13
  111.0219 0.5 16
  112.019 0.6 19
  114.9992 3.5 115
  117.0127 0.5 16
  122.0037 1.1 36
  124.0189 0.8 26
  126.0141 0.5 16
  131.0272 0.5 16
  132.024 1.9 62
  136.0188 0.4 13
  137.0238 1.3 42
  138.0337 6.8 223
  142.0101 5.3 174
  143.0295 0.7 23
  144.0249 1.3 42
  150.034 2.5 82
  152.0306 1.5 49
  156.0258 0.7 23
  156.0436 0.6 19
  158.0397 6.5 213
  159.0226 1.1 36
  162.0156 9.6 315
  164.0307 3.4 111
  166.0295 3.3 108
  170.0236 0.6 19
  172.0213 1.2 39
  178.0461 3.7 121
  180.0268 0.5 16
  184.035 1 32
  186.034 2.8 92
  192.0265 0.8 26
  198.0549 0.5 16
  206.0404 3 98
  212.03 0.6 19
  253.0353 1 32
//