ACCESSION: MSBNK-BAFG-CSL23111018079
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 80 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$NAME: Metrafenone
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₉H₂₁BrO₅
CH$EXACT_MASS: 408.0572
CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC
CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3
CH$LINK: CAS 220899-03-6
CH$LINK: INCHIKEY AMSPWOYQQAWRRM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 15.123 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 409.0645
MS$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$SPLASH: splash10-000x-7900000000-86ca8a9b34086080b913
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  39.0268 1.6 19
  51.0273 4.3 51
  52.0345 1.5 17
  53.0424 1.1 13
  62.0183 1 11
  63.0285 3.5 41
  64.0341 1 11
  65.0426 8.7 103
  66.0507 2.3 27
  67.0591 4.9 58
  75.0264 1 11
  76.0342 1.5 17
  77.0424 72 858
  78.0503 6.4 76
  79.0582 12.1 144
  80.0296 2.4 28
  80.0655 1.4 16
  81.0369 1.4 16
  81.0728 2.8 33
  89.0423 53.8 641
  90.0502 83.8 999
  91.0581 67.9 809
  92.0658 8.3 98
  93.0023 0.9 10
  93.0373 1.2 14
  94.0449 5.4 64
  95.0522 7.8 92
  105.0368 50.4 600
  106.0443 7.3 87
  107.0525 10.6 126
  108.0235 5.1 60
  108.061 6.3 75
  109.0686 6.4 76
  118.0426 5.3 63
  119.0517 8.7 103
  120.0591 8.1 96
  121.0311 7 83
  121.0686 2.1 25
  122.0383 7.1 84
  123.0476 21.7 258
  133.0303 3.1 36
  134.0388 4.9 58
  135.0467 17.4 207
  136.0537 6.4 76
  137.0628 5.5 65
  142.9517 1.8 21
  147.0453 4.2 50
  148.0547 6.6 78
  149.0259 2 23
  150.0329 8.9 106
  151.041 27.1 323
  154.9499 18.3 218
  155.9591 8.1 96
  163.0418 4.5 53
  164.0495 1.3 15
  165.0566 28.1 334
  166.0645 6.8 81
  168.9666 34.8 414
  177.0203 0.9 10
  179.0359 2.4 28
  182.9461 60.2 717
  183.9531 40.6 484
  191.0353 4.8 57
  193.0502 3.9 46
  194.0615 1.2 14
  196.9725 1.6 19
  209.09 0.9 10
  211.9484 11.6 138
  226.9705 6.5 77
//