ACCESSION: MSBNK-BAFG-CSL23111016774
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ufr-2900000000-05efeb0eb97793c84572
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  42.0338 19.2 19
  49.0069 24.1 23
  50.0151 127.8 126
  51.0228 299.8 297
  57.0132 10.6 10
  58.0285 12.7 12
  62.015 16.2 16
  63.0228 45.4 44
  65.0382 17.3 17
  68.9945 11.9 11
  74.015 88.5 87
  75.0222 99.2 98
  76.0307 50 49
  77.0386 268.7 266
  78.0461 26 25
  83.0285 11.9 11
  86.0152 21.8 21
  87.0226 35.6 35
  89.0384 66.4 65
  95.0287 10.7 10
  98.0151 87.6 86
  99.0224 56.7 56
  100.0305 16 15
  101.0384 15.5 15
  102.0466 94.5 93
  107.0288 16.3 16
  110.0147 15.9 15
  111.0229 16.8 16
  113.0381 24.9 24
  115.054 38.3 37
  122.0145 16.2 16
  123.0228 15.9 15
  125.0381 66.6 65
  126.0469 187.9 186
  127.054 48.6 48
  128.0619 66.4 65
  131.0292 11.6 11
  133.0449 13.5 13
  137.0387 27.9 27
  138.0461 13.4 13
  139.0543 70.2 69
  149.0386 77.6 76
  150.0472 731.8 724
  151.0545 763.3 756
  152.0624 287.3 284
  155.0294 10.4 10
  157.0445 18 17
  161.0384 26.4 26
  162.047 24.3 24
  163.0546 56.8 56
  168.0371 22.9 22
  169.0458 20.6 20
  170.0528 27.9 27
  174.0469 94.3 93
  175.0541 156.2 154
  176.0631 1008.4 999
  177.0699 57.5 56
  178.0781 27.6 27
  179.0309 26.7 26
  179.0604 24 23
  180.0375 26.5 26
  181.0453 73 72
  185.0393 18.7 18
  186.0458 24.6 24
  187.0549 59.5 58
  194.053 40.9 40
  196.0679 12.3 12
  199.0357 34.2 33
  201.0517 16.1 15
  203.0298 10.3 10
  204.0378 27.5 27
  205.0459 225.8 223
  206.053 35.9 35
  207.0613 38.6 38
  223.0362 38.5 38
  224.0433 17.4 17
  225.0516 58 57
//