MassBank Record: MSBNK-BAFG-CSL23111016950
ACCESSION: MSBNK-BAFG-CSL23111016950
RECORD_TITLE: Metconazole; LC-ESI-QTOF; MS2; 140 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$NAME: Metconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C17H22ClN3O
CH$EXACT_MASS: 319.1451
CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
CH$LINK: CAS
125116-23-6
CH$LINK: INCHIKEY
XWPZUHJBOLQNMN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 13.024 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524
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: splash10-022c-9000000000-418c3d794875df273168
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
35.9997 0.8 10
37.0072 3.3 44
38.0147 3 40
39.0231 10.9 146
41.0388 1.2 16
42.0212 6.4 86
43.0293 73.2 985
46.9678 2.7 36
48.9839 5.5 74
49.0072 1.2 16
50.0149 5.2 70
51.0227 6.5 87
59.9992 1.1 14
61.0071 7.8 105
62.015 20.4 274
63.0229 43.4 584
64.0305 3.2 43
65.0385 3.5 47
70.0399 74.2 999
72.9838 25.5 343
74.015 3.7 49
74.9987 1.2 16
75.0224 3.5 47
77.0381 3.8 51
78.0456 1 13
87.0224 0.8 10
89.0384 37.1 499
90.0457 3.8 51
91.0557 0.9 12
96.9838 0.8 10
98.9986 7.3 98
102.0457 2 26
115.0534 9.4 126
125.0145 1 13
126.0464 1 13
127.0536 1.7 22
128.0615 1.9 25
//