MassBank Record: MSBNK-BAFG-CSL23111016940
ACCESSION: MSBNK-BAFG-CSL23111016940
RECORD_TITLE: Metconazole; 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$NAME: Metconazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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: splash10-03kl-9000000000-768260a320544d54daff
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
35.9993 1.1 17
37.0074 4.6 72
38.0153 4.1 64
39.0232 11.8 185
41.0389 1 15
42.0213 7.7 120
43.0293 63.7 999
46.9678 3.2 50
48.9836 6.2 97
49.007 1.8 28
50.0148 6.7 105
51.023 6.6 103
59.9992 1.4 21
61.0071 9.6 150
62.0151 22.9 359
63.0229 42.2 661
64.0301 2.3 36
65.0379 2.7 42
70.0399 50.7 795
72.9837 19.6 307
74.0149 4.6 72
74.9993 1 15
75.0224 3.4 53
76.0304 1.3 20
77.0383 3.7 58
78.0455 0.8 12
87.0223 0.8 12
89.0382 29.1 456
90.0459 2 31
91.0538 0.8 12
96.9842 1 15
98.9991 3.8 59
102.0451 1.6 25
115.0536 5.3 83
125.0154 0.8 12
126.0459 1.2 18
127.054 0.9 14
128.0614 1.2 18
//