ACCESSION: MSBNK-BAFG-CSL23111015107
RECORD_TITLE: Fluazifop; 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$NAME: Fluazifop
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0zi0-0390000000-6eb8472d983c0db85764
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  71.0127 4 30
  79.0176 1.5 11
  108.0207 40.6 309
  138.0335 1.9 14
  146.0203 1.5 11
  150.0339 5.3 40
  158.0405 3 22
  160.0372 4.7 35
  162.0165 9.9 75
  163.0364 3.5 26
  164.0297 1.8 13
  166.0299 2.5 19
  170.0415 5.3 40
  178.0464 13.9 105
  184.0375 7.2 54
  186.0177 5.7 43
  186.0353 5.5 41
  190.0463 9.2 70
  192.0268 1.5 11
  196.037 2.4 18
  198.0524 20.6 156
  199.024 17.1 130
  200.0314 7 53
  206.0415 66.7 508
  207.0255 1.5 11
  208.0373 1.4 10
  210.052 14.5 110
  212.0318 20.3 154
  214.0307 3.7 28
  225.0402 2.9 22
  226.0476 118.6 903
  227.0317 1.8 13
  234.0362 15.7 119
  252.0275 1.4 10
  253.0345 32.1 244
  254.0423 131.1 999
//