MassBank Record: MSBNK-BAFG-CSL23111018071
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
//