ACCESSION: MSBNK-BAFG-CSL23111016772
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udi-9800000000-198d6a9aeb957e8f0eea
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  39.0228 14.9 32
  42.0336 8.3 18
  49.0071 43.1 94
  50.0151 210.3 462
  51.0229 288.4 634
  52.0301 10.2 22
  57.0134 18.6 40
  61.007 28.8 63
  62.015 41.4 91
  63.0228 77.8 171
  65.0382 11.4 25
  68.9943 12.2 26
  73.007 19.1 42
  74.0151 203.3 447
  75.0223 125.5 276
  76.0305 65.3 143
  77.0384 122.3 269
  78.0459 17.2 37
  81.0134 17.3 38
  83.0294 8.3 18
  85.0071 32.3 71
  86.0151 60.7 133
  87.0228 60.6 133
  88.0301 4.6 10
  89.0384 45.4 99
  97.007 16.1 35
  98.0152 183.8 404
  99.0224 77.7 171
  100.0302 20.8 45
  101.0378 11.1 24
  102.0462 59.5 130
  105.0132 11.1 24
  107.029 15 33
  109.0067 17.5 38
  110.0151 47 103
  111.0227 30.1 66
  113.038 13.6 29
  115.054 11.3 24
  122.015 54.2 119
  123.0229 29.2 64
  124.0305 15.2 33
  125.0385 38 83
  126.0463 80.3 176
  127.0544 16.5 36
  128.0619 8.4 18
  131.0293 7.8 17
  134.0147 16 35
  135.0225 7.8 17
  137.0384 14.8 32
  138.0455 5 11
  139.0538 15 33
  144.0367 5.1 11
  146.0148 9.6 21
  149.0385 79.8 175
  150.0469 453.8 999
  151.0545 112.2 246
  152.0627 18.5 40
  155.028 7.3 16
  161.0385 19.6 43
  162.046 10.9 23
  163.0548 16.7 36
  168.0371 19.5 42
  169.0448 5.7 12
  173.0385 7.2 15
  174.0466 109.1 240
  175.0544 59.4 130
  176.0625 121.5 267
  179.029 27.7 60
  180.037 9.8 21
  181.0447 14.6 32
  185.0384 18.8 41
  186.0467 10.4 22
  187.0547 11.4 25
  194.0529 11.4 25
  197.0204 5.3 11
  199.0359 9.7 21
  203.0302 26.6 58
  204.0375 29.7 65
  205.0451 46 101
  223.0366 20.5 45
//