ACCESSION: MSBNK-CASMI_2016-SM844602
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8446
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$EXACT_MASS: 319.14514
CH$SMILES: CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
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$LINK: CHEMSPIDER
77764
CH$LINK: COMPTOX
DTXSID4034497
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.566 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 320.1522
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-9006000000-73eba4839e713ae6616f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0493 C3H7O+ 1 59.0491 2.44
67.0543 C5H7+ 1 67.0542 1.64
69.0699 C5H9+ 1 69.0699 0.62
70.04 C2H4N3+ 1 70.04 0.7
81.07 C6H9+ 1 81.0699 0.94
95.0855 C7H11+ 1 95.0855 -0.21
107.0855 C8H11+ 1 107.0855 0.2
109.1012 C8H13+ 1 109.1012 0.42
125.0152 C7H6Cl+ 1 125.0153 -0.27
139.0308 C8H8Cl+ 1 139.0309 -0.89
142.0776 C11H10+ 1 142.0777 -1.06
151.0307 C9H8Cl+ 1 151.0309 -1.09
163.0309 C10H8Cl+ 1 163.0309 -0.28
165.0466 C10H10Cl+ 1 165.0466 0.51
177.0465 C11H10Cl+ 1 177.0466 -0.15
191.0621 C12H12Cl+ 1 191.0622 -0.52
233.1093 C15H18Cl+ 1 233.1092 0.44
320.1525 C17H23ClN3O+ 1 320.1524 0.19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
59.0493 740808.6 1
67.0543 454647.1 1
69.0699 903919.2 2
70.04 387390848 999
81.07 1188998.2 3
95.0855 4198041 10
107.0855 1621028 4
109.1012 423047.4 1
125.0152 26358388 67
139.0308 2123321.8 5
142.0776 576782.9 1
151.0307 1131332.6 2
163.0309 1683180.5 4
165.0466 387853.4 1
177.0465 5094110.5 13
191.0621 1649987.1 4
233.1093 2459703 6
320.1525 290455328 749
//