ACCESSION: MSBNK-BAFG-CSL23111016775
RECORD_TITLE: Flurtamone; 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$NAME: Flurtamone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11.864 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$SPLASH: splash10-004i-1920000000-b76b130fe69900e31504
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  42.0339 36.1 20
  50.0151 49.2 28
  51.0229 173.2 100
  58.0286 44.7 25
  77.0388 538.6 312
  89.0383 33.2 19
  91.0545 20.2 11
  99.0225 22.8 13
  102.0464 38.1 22
  105.0341 32.5 18
  115.0542 29.5 17
  126.0463 68 39
  127.0543 20.2 11
  128.0624 93.1 53
  139.0546 58.5 33
  145.0267 32.8 19
  149.0201 18.1 10
  150.0471 132.7 76
  151.0538 834.7 484
  152.0627 1173.7 680
  163.0546 54.9 31
  165.0703 43.4 25
  169.027 53.7 31
  170.0531 38 22
  175.0544 66.9 38
  176.0633 1722.8 999
  177.0708 750.1 434
  178.0788 1103.5 639
  179.0606 29 16
  181.0454 112.4 65
  183.0614 30.3 17
  187.0547 94.3 54
  189.0707 29 16
  194.0529 28.2 16
  195.0615 24.9 14
  196.0693 153.9 89
  201.0524 126.2 73
  205.0466 147.6 85
  206.0537 149.4 86
  207.0618 610.4 353
  225.0526 286.7 166
  227.0682 175.7 101
  245.0592 62 35
  246.0665 31.9 18
//