ACCESSION: MSBNK-UFZ-WANA212713D9F1PH
RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 319.145140004
CH$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$LINK: CHEMSPIDER 77764
CH$LINK: COMPTOX DTXSID4034497

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.412 min

MS$FOCUSED_ION: BASE_PEAK 320.1534
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20203934
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 3.11.2

PK$SPLASH: splash10-00di-9100000000-91923dcc66b5770aaaaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.27
  69.0696 C5H9+ 1 69.0699 -3.5
  70.0398 C2H4N3+ 1 70.04 -2.3
  81.0698 C6H9+ 1 81.0699 -0.83
  95.0855 C7H11+ 1 95.0855 0.22
  107.0856 C8H11+ 1 107.0855 0.57
  109.1011 C8H13+ 1 109.1012 -0.57
  125.0152 C7H6Cl+ 1 125.0153 -0.11
  139.0308 C8H8Cl+ 1 139.0309 -0.73
  151.0309 C9H8Cl+ 1 151.0309 0.29
  163.031 C10H8Cl+ 1 163.0309 0.65
  177.0465 C11H10Cl+ 1 177.0466 -0.4
  191.062 C12H12Cl+ 1 191.0622 -1.04
  233.1089 C15H18Cl+ 1 233.1092 -0.94
  320.1526 C17H23ClN3O+ 1 320.1524 0.56
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.0491 28231.7 1
  69.0696 45684.9 2
  70.0398 15511971 999
  81.0698 50654.1 3
  95.0855 325925.3 20
  107.0856 98252.9 6
  109.1011 32813.2 2
  125.0152 1832458.8 118
  139.0308 127082 8
  151.0309 71247 4
  163.031 107156.7 6
  177.0465 329892.6 21
  191.062 113709.3 7
  233.1089 135376 8
  320.1526 232490.8 14
//