ACCESSION: MSBNK-BAFG-CSL23111018070
RECORD_TITLE: Metrafenone; 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$NAME: Metrafenone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-004u-9400000000-ce75b5769e58a5395524
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  39.0265 4 40
  41.0414 1.6 16
  50.0184 3.5 35
  51.0268 16.5 168
  52.0341 4.8 48
  53.0418 1.8 18
  55.0208 1.3 13
  61.0104 1.5 15
  62.0183 2.1 21
  63.0263 6.6 67
  64.0352 3.1 31
  65.0423 14.9 151
  66.0505 5.1 51
  67.0212 2 20
  67.0576 4.5 45
  74.0182 1.6 16
  75.0267 3.4 34
  76.0337 5 50
  77.0424 98.1 999
  78.0494 6.1 62
  79.0578 11.6 118
  80.0292 7.6 77
  81.0722 1 10
  89.0419 67.3 685
  90.0495 32.3 328
  91.0578 45.1 459
  92.0653 1.2 12
  92.9999 2.1 21
  93.036 1.7 17
  94.0453 6.6 67
  95.0517 3.6 36
  105.0369 27.2 276
  106.0437 3.6 36
  107.0518 7.1 72
  108.0242 9 91
  109.0673 1.9 19
  118.0446 1.7 17
  119.0503 3.1 31
  121.0313 3.2 32
  122.0382 6.2 63
  123.046 8.5 86
  133.0311 1.7 17
  134.0369 1.8 18
  135.0447 5.4 54
  137.061 1.1 11
  142.9523 1 10
  149.0245 1 10
  150.0323 3.8 38
  151.0412 4.2 42
  154.951 30.3 308
  155.9595 3.6 36
  163.0406 2.1 21
  165.0569 4.4 44
  168.9659 5.2 52
  182.9465 32.5 330
  183.953 6.9 70
  191.0344 1.8 18
  211.9458 1.3 13
//