ACCESSION: MSBNK-BAFG-CSL23111018071
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ug0-9000000000-c79dfb207c4ad2ac2767
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  37.0113 2.7 72
  38.0193 2.5 66
  39.0269 10.9 291
  40.035 0.6 16
  41.0423 1.3 34
  49.0107 1.7 45
  50.0191 15.1 404
  51.0271 37.3 999
  52.0346 6.5 174
  53.0061 0.9 24
  53.0423 1.1 29
  55.0222 0.8 21
  60.0031 1.1 29
  61.0108 3.6 96
  62.0186 5.7 152
  63.0267 15.1 404
  64.0338 2.4 64
  65.0061 1.8 48
  65.0421 7.9 211
  66.0145 0.5 13
  66.0505 1.6 42
  67.0212 2.3 61
  69.0009 0.5 13
  73.0122 1 26
  74.0187 6.8 182
  75.027 7.3 195
  76.0346 8.4 224
  77.0051 0.8 21
  77.0422 25.8 690
  78.05 1.2 32
  79.0221 0.5 13
  79.0576 0.9 24
  80.0288 1.6 42
  89.0424 25.3 677
  90.0501 1.9 50
  91.0575 5.4 144
  93.0011 4 107
  93.0387 0.6 16
  94.0439 0.9 24
  102.0507 0.5 13
  105.0363 2.1 56
  107.0487 0.5 13
  115.0573 1.2 32
  116.9333 0.6 16
  126.0481 0.8 21
  128.9359 0.9 24
  139.057 1.1 29
  150.0523 1 26
  151.0552 1.1 29
  152.0638 0.6 16
  154.9513 6.4 171
  182.9513 2.6 69
//