ACCESSION: MSBNK-BAFG-CSL23111018074
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fbl-9300000000-5499d2b372a0437a0c09
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  39.0267 5.4 55
  41.0421 2.7 27
  50.0191 5 50
  51.0271 26 265
  52.0345 6.1 62
  53.0434 1.6 16
  61.0102 1.8 18
  62.0192 2.9 29
  63.0262 9.4 95
  64.0344 2.6 26
  65.0419 16 163
  66.0505 5.2 53
  67.0212 2.8 28
  67.0573 4.1 41
  74.0181 2.1 21
  75.0265 6.5 66
  76.0345 9.5 96
  77.0424 98 999
  78.0131 1.1 11
  78.0493 4.6 46
  79.0568 8.1 82
  80.0297 8.4 85
  89.0423 74.1 755
  90.05 24.3 247
  91.0577 38.5 392
  93.0004 3.6 36
  93.0352 1.5 15
  94.0447 7.1 72
  95.0522 3.2 32
  105.0366 20.1 204
  106.0441 2 20
  107.052 4.5 45
  108.0235 6.3 64
  109.0679 1 10
  119.0511 1.6 16
  121.0314 2.3 23
  122.0393 4.5 45
  123.0473 7 71
  133.0315 1.2 12
  134.0375 1.3 13
  135.0459 3.3 33
  142.9515 1.4 14
  150.0329 2.4 24
  151.043 2.5 25
  152.0625 1.3 13
  154.9514 32.6 332
  155.9586 1.8 18
  165.0568 2.1 21
  168.9657 2.2 22
  182.9485 28.2 287
  183.9512 3.3 33
//