ACCESSION: MSBNK-BAFG-CSL23111015315
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 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 11.668 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 328.0791
MS$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$SPLASH: splash10-0udu-1190000000-ff8b8f7c5f1d431e6b1c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.039 29 97
  91.0547 154.3 516
  92.0252 3.5 11
  93.0337 20.3 67
  94.0425 3 10
  119.0489 24.9 83
  121.0282 9.8 32
  141.0577 7.2 24
  146.0208 15.8 52
  147.0287 42.5 142
  158.0598 5.7 19
  164.0315 17.1 57
  167.0731 3.2 10
  186.0522 4.9 16
  190.0459 5 16
  198.0523 11.9 39
  210.052 4.4 14
  211.06 4.9 16
  212.068 3.5 11
  213.0785 6.9 23
  214.0473 3 10
  216.0625 3.6 12
  218.0414 15.6 52
  226.047 9 30
  226.0826 8.1 27
  227.0551 129.1 432
  236.0682 9 30
  238.0475 234.2 783
  239.0528 3.2 10
  240.0616 3.3 11
  254.0464 298.5 999
  255.0499 54.8 183
  256.0578 92.9 310
  264.0623 6.9 23
  267.0502 3.1 10
  282.0735 85.2 285
//