ACCESSION: MSBNK-BAFG-CSL23111018077
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-016r-1950000000-fe361652434426d5f200
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  77.0418 11.5 35
  89.0417 14.7 45
  90.0501 30.2 93
  91.0579 37.6 116
  92.0654 22.7 70
  105.0365 17.7 54
  106.0435 3.6 11
  107.0512 3.8 11
  108.0598 5.3 16
  109.0685 4.3 13
  119.052 9.4 29
  120.0596 42 130
  123.0466 8.6 26
  134.0387 5.5 17
  135.0462 13.7 42
  136.0555 22 68
  137.0619 13.7 42
  147.0468 7.2 22
  148.0544 46.4 143
  149.0627 3.8 11
  151.0416 21.2 65
  155.9593 3.7 11
  163.0404 3.4 10
  164.0488 5.4 16
  165.057 91.7 284
  166.0647 166.6 516
  168.9667 152.4 472
  170.9821 4.4 13
  176.0482 23.1 71
  179.0341 11.4 35
  182.9453 19.3 59
  183.9529 88.3 273
  193.0515 12.7 39
  194.0596 57.6 178
  196.9721 23.3 72
  209.0819 168.1 521
  211.9475 61 189
  226.971 322.1 999
//