MassBank Record: MSBNK-BAFG-CSL23111018080
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
//