ACCESSION: MSBNK-BAFG-CSL23111018084
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-017l-3900000000-5c5196e09b0557d7401c
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  51.0269 1.6 17
  63.027 2.2 24
  65.0425 4.6 50
  66.0505 1.3 14
  67.0579 3.6 39
  77.0425 49.7 547
  78.0495 5.6 61
  79.0574 7.9 87
  80.0293 0.9 9
  80.0651 2.7 29
  81.0729 2.4 26
  89.0422 37.3 410
  90.0502 83.8 923
  91.0578 74.4 819
  92.0652 17.8 196
  93.0368 1 11
  94.0442 3.6 39
  95.0523 8.9 98
  102.0495 1 11
  105.0374 55.1 606
  106.0446 9 99
  107.0524 11.6 127
  108.0242 2.9 31
  108.0608 9.3 102
  109.0688 8.9 98
  118.0436 5 55
  119.0524 13.8 151
  120.0602 25.4 279
  121.0315 6 66
  121.0673 3.7 40
  122.0382 4.4 48
  123.047 22.7 250
  133.0305 4.9 53
  134.0387 9.4 103
  135.0466 24.6 270
  136.0546 21.2 233
  137.0623 10.6 116
  138.0698 1 11
  142.9523 1.7 18
  146.0389 1.6 17
  147.0473 7.2 79
  148.0549 27 297
  149.0272 1.8 19
  149.0628 2.2 24
  150.034 8 88
  151.0417 36.4 400
  154.9503 6.7 73
  155.9608 10.2 112
  163.041 8.8 96
  164.0483 3.2 35
  165.0573 69.9 769
  166.065 37.3 410
  168.9669 89.1 981
  170.9828 2.1 23
  176.0482 4.3 47
  177.0198 2.1 23
  179.0362 7.5 82
  182.9465 56.7 624
  183.9531 90.7 999
  191.0358 5.9 64
  193.0513 9.2 101
  194.0614 5.4 59
  196.9723 7.4 81
  209.0817 5.4 59
  211.9478 32.7 360
  226.9714 39.5 435
//