ACCESSION: MSBNK-BAFG-CSL23111016776
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-1910000000-6df19715081f8ca74d0e
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  42.0338 25.8 15
  49.007 18.1 10
  50.0151 99.6 60
  51.0228 286.4 173
  58.0285 26.4 15
  63.0227 27.4 16
  65.0383 18.5 11
  74.0149 49.1 29
  75.0221 78.4 47
  76.0304 33.5 20
  77.0387 380.7 230
  78.0457 18.1 10
  87.0223 23.6 14
  89.0386 64.8 39
  98.0149 45.2 27
  99.0222 41.5 25
  102.0464 88.9 53
  113.0386 21.3 12
  115.0542 52.8 31
  125.0382 61.1 36
  126.0467 178.7 108
  127.0542 49.8 30
  128.0622 102.4 61
  137.0384 23.5 14
  138.0464 17.3 10
  139.0545 92.5 55
  149.0386 60.3 36
  150.0471 567.4 343
  151.0547 1109.7 671
  152.0626 640.4 387
  157.0452 21.1 12
  161.0389 26.6 16
  162.0464 23.7 14
  163.0546 76 46
  165.0702 22.7 13
  168.0371 17.6 10
  169.0452 25.5 15
  170.0528 44.1 26
  174.0472 62.5 37
  175.0543 168 101
  176.0633 1650.4 999
  177.0704 194.6 117
  178.078 111 67
  179.0604 32.9 19
  180.0371 27.9 16
  181.0455 120.3 72
  186.047 21.1 12
  187.0547 86.8 52
  194.0532 49.2 29
  195.0609 18.8 11
  196.0688 40 24
  199.0364 39.4 23
  201.0517 39 23
  205.046 272.3 164
  206.0534 79.7 48
  207.0615 117.4 71
  223.0357 28.6 17
  224.0446 23.7 14
  225.0521 141.4 85
//