ACCESSION: MSBNK-UFZ-WANA212711C9CFPH
RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-00di-9001000000-15d05e8b30a71d5da525
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0398 C2H4N3+ 1 70.04 -2.95
  81.0698 C6H9+ 1 81.0699 -1.12
  95.0854 C7H11+ 1 95.0855 -0.98
  107.0854 C8H11+ 1 107.0855 -1.5
  109.1014 C8H13+ 1 109.1012 1.67
  125.0151 C7H6Cl+ 1 125.0153 -1.03
  139.031 C8H8Cl+ 1 139.0309 0.59
  151.0306 C9H8Cl+ 1 151.0309 -2.13
  163.0308 C10H8Cl+ 1 163.0309 -0.57
  177.0465 C11H10Cl+ 1 177.0466 -0.4
  191.0618 C12H12Cl+ 1 191.0622 -2
  233.109 C15H18Cl+ 1 233.1092 -0.55
  320.1521 C17H23ClN3O+ 1 320.1524 -0.96
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.0398 8443999 999
  81.0698 16631.6 1
  95.0854 96220 11
  107.0854 29071.4 3
  109.1014 15139.9 1
  125.0151 419513.2 49
  139.031 55179.9 6
  151.0306 26526.6 3
  163.0308 46555.5 5
  177.0465 180527.4 21
  191.0618 48782.1 5
  233.109 170256.4 20
  320.1521 1348915 159
//