ACCESSION: MSBNK-BAFG-CSL23111016778
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-1910000000-cc417f32694089776adc
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  42.0338 35.6 17
  50.0151 69.8 34
  51.0229 239.3 117
  58.0288 38.8 19
  74.0149 22.1 10
  75.022 37.9 18
  77.0387 496.9 243
  89.0384 46.9 22
  99.0223 30.8 15
  102.0465 62.1 30
  115.0543 47.1 23
  125.0374 22 10
  126.0468 127.3 62
  127.0543 39.6 19
  128.0624 123.9 60
  139.0546 92.9 45
  145.0262 25.6 12
  149.0377 25.7 12
  150.0469 313.6 153
  151.0543 1181.9 579
  152.0627 1073.2 525
  157.0451 23.3 11
  163.0548 69.3 33
  165.0703 33.5 16
  169.0264 25.4 12
  170.0528 50.5 24
  174.047 31.2 15
  175.0541 125 61
  176.0633 2039.2 999
  177.0706 508.1 248
  178.0787 451.1 220
  179.0609 38.4 18
  181.0456 143 70
  187.055 106.6 52
  189.0694 22.1 10
  194.0536 41.8 20
  195.0609 26.1 12
  196.0694 106.1 51
  199.0359 25.3 12
  201.0521 85.2 41
  205.0461 234.8 115
  206.0531 135 66
  207.0616 332.7 162
  225.0525 241.5 118
  227.0676 67.2 32
  245.0586 31.7 15
//