ACCESSION: MSBNK-LCSB-LU058903
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 45; 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 9890
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9888
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 24057114.25
MS$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$SPLASH: splash10-00di-9000000000-5cb6978ff21178e3d7f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 2 59.0491 -1.02
67.0542 C5H7+ 1 67.0542 -0.7
69.0698 C5H9+ 1 69.0699 -1.43
70.0399 C2H4N3+ 1 70.04 -1.33
81.0699 C6H9+ 1 81.0699 0.49
83.0854 C6H11+ 1 83.0855 -2
95.0855 C7H11+ 1 95.0855 -0.47
107.0854 C8H11+ 1 107.0855 -1.07
109.1011 C8H13+ 1 109.1012 -0.56
125.0152 C7H6Cl+ 2 125.0153 -0.45
139.0308 C8H8Cl+ 2 139.0309 -0.56
142.0775 C11H10+ 1 142.0777 -1.08
151.0308 C9H8Cl+ 2 151.0309 -0.61
163.0309 C10H8Cl+ 2 163.0309 -0.15
165.0464 C10H10Cl+ 2 165.0466 -0.85
177.0465 C11H10Cl+ 2 177.0466 -0.53
191.062 C12H12Cl+ 2 191.0622 -1.12
233.109 C15H18Cl+ 2 233.1092 -0.73
320.1524 C17H23ClN3O+ 1 320.1524 0.08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
59.0491 63896 3
67.0542 20426.2 1
69.0698 46519.7 2
70.0399 19799190 999
81.0699 54581.1 2
83.0854 24652.5 1
95.0855 261138.6 13
107.0854 86211.7 4
109.1011 23735.1 1
125.0152 1338512 67
139.0308 128286.3 6
142.0775 22161.9 1
151.0308 66178.9 3
163.0309 101418.3 5
165.0464 20838.1 1
177.0465 268847.9 13
191.062 64877.2 3
233.109 46664.4 2
320.1524 119173 6
//
