ACCESSION: MSBNK-BAFG-CSL23111016764
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0ufr-4900000000-faece79cbc0ad18b68ea
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  39.0227 11.7 16
  42.0336 12.3 16
  49.007 29.3 40
  50.0151 156.1 214
  51.0228 292.1 401
  57.0131 13.4 18
  58.0284 8.3 11
  61.0069 15.7 21
  62.0148 24.7 33
  63.0226 54.9 75
  65.0383 16.1 22
  68.9942 11.4 15
  73.0073 10.3 14
  74.0151 124.9 171
  75.022 113.8 156
  76.0304 60.7 83
  77.0386 203.2 279
  78.0459 22.2 30
  81.0129 14.6 20
  83.0288 10.2 14
  85.0069 12.4 17
  86.0149 34.8 47
  87.0228 44.8 61
  89.0384 59.5 81
  95.0285 8.3 11
  97.0068 8 11
  98.0152 121.6 167
  99.0085 10.5 14
  99.0225 64.6 88
  100.0303 19.9 27
  101.0384 17 23
  102.0463 89 122
  105.0134 10 13
  107.0289 18.3 25
  109.0072 7.4 10
  110.0147 26.6 36
  111.0228 22.4 30
  113.0381 22.7 31
  115.0542 25.5 35
  122.0149 25.5 35
  123.023 23.4 32
  124.0301 12.3 16
  125.0382 63.6 87
  126.0465 156.8 215
  127.0537 40.6 55
  128.0617 34.7 47
  131.0292 9.8 13
  133.0443 9 12
  137.0386 25.1 34
  138.046 12.2 16
  139.054 46.5 63
  144.037 9.6 13
  149.0385 89.2 122
  150.0468 726.2 999
  151.0542 442.7 609
  152.0622 126.5 174
  155.0289 10.1 13
  157.0437 10 13
  161.0385 28 38
  162.0465 22.4 30
  163.0546 40.3 55
  168.0368 20.2 27
  169.0444 17.7 24
  170.0528 14.9 20
  174.0467 111.9 153
  175.0543 131.3 180
  176.0627 528.5 727
  177.0697 15.8 21
  179.03 31.5 43
  179.0591 12.1 16
  180.0373 22.2 30
  181.0446 43 59
  185.0394 24.3 33
  186.0463 20.1 27
  187.0545 38.8 53
  194.0532 26.6 36
  199.0356 28.4 39
  203.03 20.3 27
  204.038 35.9 49
  205.0455 142.8 196
  206.0526 13.7 18
  207.061 12.7 17
  223.0357 37.1 51
  224.0449 12.1 16
  225.0516 21 28
//