ACCESSION: MSBNK-UFZ-WANA2127155BE0PH
RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-9200000000-a5e2bba02cbab3fbf769
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -3.05
  69.0698 C5H9+ 1 69.0699 -1.29
  70.0398 C2H4N3+ 1 70.04 -2.84
  81.0697 C6H9+ 1 81.0699 -1.68
  95.0855 C7H11+ 1 95.0855 -0.58
  107.0855 C8H11+ 1 107.0855 -0.22
  109.1011 C8H13+ 1 109.1012 -0.43
  125.0151 C7H6Cl+ 1 125.0153 -0.91
  139.0308 C8H8Cl+ 1 139.0309 -0.4
  151.0309 C9H8Cl+ 1 151.0309 0.19
  163.0312 C10H8Cl+ 1 163.0309 1.77
  177.0464 C11H10Cl+ 1 177.0466 -1.09
  191.0621 C12H12Cl+ 1 191.0622 -0.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.049 66150.3 4
  69.0698 89097.3 5
  70.0398 16468038 999
  81.0697 56604.5 3
  95.0855 334906.3 20
  107.0855 93604.3 5
  109.1011 46340.3 2
  125.0151 3111697.2 188
  139.0308 196275.5 11
  151.0309 168543.3 10
  163.0312 141781.1 8
  177.0464 339926.8 20
  191.0621 103033.5 6
//