ACCESSION: MSBNK-LCSB-LU058905
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 589
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9838
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9837
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Metconazole
CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22ClN3O
CH$EXACT_MASS: 319.1451
CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1
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$LINK: CHEBI
81773
CH$LINK: KEGG
C18476
CH$LINK: PUBCHEM
CID:86210
CH$LINK: INCHIKEY
XWPZUHJBOLQNMN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77764
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.878 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25896336.625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00di-9100000000-a3800cfbf6ce9aab3a75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.11
59.0491 C3H7O+ 2 59.0491 -0.57
67.0541 C5H7+ 1 67.0542 -1.5
69.0698 C5H9+ 1 69.0699 -0.88
70.0399 C2H4N3+ 1 70.04 -1.11
79.0541 C6H7+ 1 79.0542 -1.27
81.07 C6H9+ 1 81.0699 1.05
89.0386 C7H5+ 1 89.0386 -0.19
91.0543 C7H7+ 1 91.0542 1.11
93.0699 C7H9+ 1 93.0699 0.06
95.0491 C6H7O+ 3 95.0491 -0.94
95.0855 C7H11+ 1 95.0855 -0.55
98.9994 C5H4Cl+ 1 98.9996 -1.61
103.0542 C8H7+ 1 103.0542 -0.38
105.07 C8H9+ 1 105.0699 0.94
107.0852 C8H11+ 1 107.0855 -3
115.0542 C9H7+ 1 115.0542 -0.21
116.062 C9H8+ 1 116.0621 -0.51
125.0152 C7H6Cl+ 2 125.0153 -0.32
128.0619 C10H8+ 1 128.0621 -1.01
129.0697 C10H9+ 1 129.0699 -1.68
139.0309 C8H8Cl+ 2 139.0309 -0.34
141.0698 C11H9+ 1 141.0699 -0.35
142.0777 C11H10+ 1 142.0777 0
151.0309 C9H8Cl+ 2 151.0309 -0.11
156.0933 C12H12+ 1 156.0934 -0.63
163.0307 C10H8Cl+ 2 163.0309 -1
177.0465 C11H10Cl+ 2 177.0466 -0.18
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.0542 58036.1 3
59.0491 126285.3 6
67.0541 125762.5 6
69.0698 39453.5 2
70.0399 18523048 999
79.0541 40367.6 2
81.07 35775.1 1
89.0386 95200 5
91.0543 32531.8 1
93.0699 26804.9 1
95.0491 18783.4 1
95.0855 182451.4 9
98.9994 34948.2 1
103.0542 63542.8 3
105.07 23307.8 1
107.0852 27150.3 1
115.0542 54326.2 2
116.062 67405.2 3
125.0152 2720257.5 146
128.0619 51609 2
129.0697 18813.4 1
139.0309 70149.6 3
141.0698 46742.2 2
142.0777 146864 7
151.0309 58123.8 3
156.0933 19393.5 1
163.0307 48199.1 2
177.0465 40915.4 2
//
