ACCESSION: MSBNK-BAFG-CSL23111018075
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-003f-9700000000-ab62c6ada471d6b6db24
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  39.0267 2.1 23
  41.042 1.6 17
  50.0185 2 22
  51.0267 9.5 105
  52.0346 2.8 31
  53.0424 1 11
  61.0102 1.2 13
  62.0177 1.7 18
  63.0263 6 66
  64.0347 1.9 21
  65.0426 10.8 120
  66.0495 3.9 43
  67.0212 1.5 16
  67.058 4.6 51
  74.0186 1.1 12
  75.0275 2.9 32
  76.0341 3.9 43
  77.0423 89.9 999
  78.0493 6.3 70
  79.0573 11.6 128
  80.029 4.6 51
  81.0365 1 11
  81.0731 1.8 20
  89.0424 61.4 682
  90.0499 53.8 597
  91.0577 56.7 630
  92.0651 2.5 27
  93.0005 1.5 16
  93.0374 1.9 21
  94.0441 8.5 94
  95.0524 5.5 61
  105.0369 36.8 408
  106.0436 5.9 65
  107.0525 11.1 123
  108.0232 7.7 85
  108.0592 2.3 25
  109.0682 3.5 38
  118.044 2.5 27
  119.0519 5.9 65
  120.0596 1.7 18
  121.0315 5.7 63
  121.0673 1.8 20
  122.0394 7.1 78
  123.0467 15 166
  133.031 2.3 25
  134.0381 2.7 30
  135.046 8.7 96
  136.0548 2.2 24
  137.0619 2.8 31
  142.9499 1.3 14
  147.0449 1.5 16
  148.0531 2.1 23
  149.0266 1.5 16
  150.032 5.2 57
  151.042 10.3 114
  154.9513 30.5 338
  155.957 5.5 61
  163.0404 4.2 46
  165.0553 11.6 128
  166.0653 1.4 15
  168.9667 11.8 131
  182.9454 50.7 563
  183.9523 16.8 186
  191.0364 3.8 42
  193.0507 1.4 15
  196.9646 1.2 13
  211.9479 3.8 42
  226.9704 2 22
//