MassBank Record: MSBNK-BAFG-CSL23111018079
ACCESSION: MSBNK-BAFG-CSL23111018079
RECORD_TITLE: Metrafenone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-000x-7900000000-86ca8a9b34086080b913
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
39.0268 1.6 19
51.0273 4.3 51
52.0345 1.5 17
53.0424 1.1 13
62.0183 1 11
63.0285 3.5 41
64.0341 1 11
65.0426 8.7 103
66.0507 2.3 27
67.0591 4.9 58
75.0264 1 11
76.0342 1.5 17
77.0424 72 858
78.0503 6.4 76
79.0582 12.1 144
80.0296 2.4 28
80.0655 1.4 16
81.0369 1.4 16
81.0728 2.8 33
89.0423 53.8 641
90.0502 83.8 999
91.0581 67.9 809
92.0658 8.3 98
93.0023 0.9 10
93.0373 1.2 14
94.0449 5.4 64
95.0522 7.8 92
105.0368 50.4 600
106.0443 7.3 87
107.0525 10.6 126
108.0235 5.1 60
108.061 6.3 75
109.0686 6.4 76
118.0426 5.3 63
119.0517 8.7 103
120.0591 8.1 96
121.0311 7 83
121.0686 2.1 25
122.0383 7.1 84
123.0476 21.7 258
133.0303 3.1 36
134.0388 4.9 58
135.0467 17.4 207
136.0537 6.4 76
137.0628 5.5 65
142.9517 1.8 21
147.0453 4.2 50
148.0547 6.6 78
149.0259 2 23
150.0329 8.9 106
151.041 27.1 323
154.9499 18.3 218
155.9591 8.1 96
163.0418 4.5 53
164.0495 1.3 15
165.0566 28.1 334
166.0645 6.8 81
168.9666 34.8 414
177.0203 0.9 10
179.0359 2.4 28
182.9461 60.2 717
183.9531 40.6 484
191.0353 4.8 57
193.0502 3.9 46
194.0615 1.2 14
196.9725 1.6 19
209.09 0.9 10
211.9484 11.6 138
226.9705 6.5 77
//