MassBank Record: SM844602



 Metconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 77764
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //