ACCESSION: MSBNK-BAFG-CSL23111016770
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; 80 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$NAME: Flurtamone
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₈H₁₄F₃NO₂
CH$EXACT_MASS: 333.0977
CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F
CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
CH$LINK: CAS 96525-23-4
CH$LINK: INCHIKEY NYRMIJKDBAQCHC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 11.864 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 334.105
MS$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$SPLASH: splash10-004i-1920000000-16dcc2461bff261c3a35
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.0338 36.9 17
  50.015 31.1 14
  51.0229 119.7 55
  58.0287 53.7 25
  77.0388 558.7 260
  91.0543 22.4 10
  102.0464 24.7 11
  103.0539 23.4 10
  105.0345 62.7 29
  126.0465 32.4 15
  128.0619 57 26
  139.0546 34.6 16
  145.0261 36 16
  150.0468 53.2 24
  151.0531 504.3 235
  152.0627 975.1 454
  163.055 33 15
  165.0705 43.9 20
  169.0266 84.2 39
  170.0528 23.6 11
  175.0547 30.7 14
  176.0634 1142.4 532
  177.0709 771.4 359
  178.0789 2141.3 999
  181.0454 69.3 32
  183.0609 32.1 14
  187.055 61.4 28
  189.0708 37 17
  196.0693 182.1 84
  201.0523 154.5 72
  205.0469 82.6 38
  206.0536 107.6 50
  207.0621 885.5 413
  214.0597 23.5 10
  225.0528 265.4 123
  227.0683 409 190
  245.0591 80.4 37
  246.0668 95.3 44
//