ACCESSION: MSBNK-BAFG-CSL23111018072
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ug0-9100000000-021669377acdd94ebbd5
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  37.0109 2 45
  38.0186 2.2 49
  39.0269 8.6 193
  40.0349 0.5 11
  41.0417 2.5 56
  49.0122 1.7 38
  50.0189 15.2 342
  51.027 36.9 830
  52.0344 8.3 186
  53.0067 0.7 15
  53.0426 1.8 40
  55.0217 1 22
  60.0022 0.8 18
  61.0108 2.1 47
  62.0191 4 90
  63.0263 15 337
  64.0343 2.9 65
  65.0055 1.4 31
  65.0428 13.4 301
  66.0499 3.7 83
  67.0205 2.4 54
  67.058 0.7 15
  68.9999 0.6 13
  73.0103 0.7 15
  74.0192 6 135
  75.0266 7.1 159
  76.0345 9.9 222
  77.0054 0.7 15
  77.0423 44.4 999
  78.0155 0.5 11
  78.0497 1.7 38
  79.0214 0.5 11
  79.0584 1.9 42
  80.0287 3.2 72
  89.0421 38.5 866
  90.0507 4.5 101
  91.0575 10.9 245
  93.0006 5.7 128
  94.0447 2 45
  95.0517 0.6 13
  102.0482 0.4 9
  105.0372 3.8 85
  106.0465 0.6 13
  107.0497 1 22
  108.0237 1 22
  115.0582 1.4 31
  116.9376 0.7 15
  121.0294 0.7 15
  122.0361 0.5 11
  123.0482 0.5 11
  126.049 0.8 18
  128.9362 1.1 24
  135.0446 0.5 11
  139.0572 1.4 31
  150.0482 1.4 31
  151.0576 0.9 20
  152.0611 1.2 27
  154.9513 12.7 285
  155.9613 0.7 15
  163.0564 0.7 15
  182.9494 5.5 123
//