ACCESSION: MSBNK-BAFG-CSL23111018080
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fbi-9100000000-1bc83a53d5534f158d43
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  37.0115 1.6 26
  38.0191 1.8 29
  39.0271 8.5 141
  40.0337 0.6 9
  41.0424 2.1 34
  49.0102 1.3 21
  50.0187 11.9 198
  51.0267 35 582
  52.0347 8.4 139
  53.0069 0.6 9
  53.0426 1.6 26
  55.0214 1.2 19
  61.0108 2.1 34
  62.0186 3.8 63
  63.0266 15.1 251
  64.034 3.4 56
  65.0068 2.1 34
  65.0426 13.9 231
  66.0135 1 16
  66.0505 4.2 69
  67.0216 3.4 56
  67.0576 1.2 19
  69.0009 1.2 19
  73.011 0.8 13
  74.0175 4.8 79
  75.0266 8.5 141
  76.0341 11.5 191
  77.0066 1.2 19
  77.0422 60 999
  78.0502 3.6 59
  79.0574 3 49
  80.0293 5.1 84
  89.0422 55.4 922
  90.0499 8 133
  91.0579 18 299
  93.0004 5 83
  93.0371 0.8 13
  94.0452 3.8 63
  95.0526 1.1 18
  105.0362 6.4 106
  106.045 0.6 9
  107.0514 1.7 28
  108.023 3.2 53
  115.0576 1.3 21
  116.935 1 16
  119.0532 0.7 11
  121.0314 1.3 21
  122.0383 1.2 19
  123.0451 1.5 24
  135.0459 0.8 13
  139.0547 1.6 26
  151.0551 1.2 19
  152.0637 1.2 19
  154.9505 20.2 336
  163.0533 0.6 9
  165.0717 0.6 9
  168.9641 0.7 11
  182.9488 8.3 138
  183.9509 0.6 9
//