ACCESSION: MSBNK-BAFG-CSL23111018083
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-014i-2920000000-9330e0daef1b6bc34cc3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  65.0431 2.9 21
  67.0583 2.9 21
  77.0419 27.7 202
  78.0497 3.3 24
  79.0584 5.7 41
  80.0654 1.7 12
  81.0749 2.8 20
  89.0421 25.7 187
  90.0504 76.1 555
  91.0577 62.4 455
  92.0652 25.2 184
  94.0453 1.8 13
  95.0526 5.9 43
  105.0365 41.8 305
  106.045 7.3 53
  107.0518 7.8 56
  108.0603 9 65
  109.0672 7.2 52
  118.0449 4.3 31
  119.0517 14.1 102
  120.0599 45.2 330
  121.0315 3 21
  121.0674 4.3 31
  122.0394 2.6 18
  123.047 17 124
  133.0304 4.1 29
  134.039 6.8 49
  135.0471 22.6 165
  136.0547 24.8 181
  137.0629 14.1 102
  138.0701 1.7 12
  146.039 1.4 10
  147.0448 7.4 54
  148.054 42.9 313
  149.0622 3.6 26
  150.0328 5.4 39
  151.0412 40.8 297
  154.9501 3.4 24
  155.9582 7.6 55
  163.0418 6 43
  164.0506 5.4 39
  165.0566 89.9 656
  166.0647 102 744
  168.9667 136.8 999
  170.9825 2.9 21
  176.0494 14 102
  177.0194 1.4 10
  179.0373 12.1 88
  182.9451 39.5 288
  183.9536 117.1 855
  191.0319 5 36
  193.0513 14.8 108
  194.0589 16.3 119
  196.9719 17 124
  209.0829 38.1 278
  211.9478 55.5 405
  226.9705 128.6 939
//