ACCESSION: MSBNK-LCSB-LU058904
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 589
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9852
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9851
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 319.1451
CH$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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.878 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25122018.25
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 2.99.2

PK$SPLASH: splash10-00di-9100000000-d738fa85147b11a32215
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.72
  59.0491 C3H7O+ 2 59.0491 -0.24
  67.0542 C5H7+ 1 67.0542 -1.04
  69.0698 C5H9+ 1 69.0699 -0.55
  70.0399 C2H4N3+ 1 70.04 -0.89
  79.054 C6H7+ 1 79.0542 -2.52
  81.0699 C6H9+ 1 81.0699 0.4
  93.0699 C7H9+ 1 93.0699 0.22
  95.0855 C7H11+ 1 95.0855 -0.07
  103.0542 C8H7+ 1 103.0542 -0.6
  107.0855 C8H11+ 1 107.0855 -0.58
  125.0153 C7H6Cl+ 2 125.0153 0.1
  128.0619 C10H8+ 1 128.0621 -1.36
  139.0309 C8H8Cl+ 2 139.0309 0.32
  142.0777 C11H10+ 1 142.0777 0
  151.0308 C9H8Cl+ 2 151.0309 -0.41
  163.0309 C10H8Cl+ 2 163.0309 -0.06
  177.0466 C11H10Cl+ 2 177.0466 -0.01
  191.0621 C12H12Cl+ 2 191.0622 -0.4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0543 34458.5 1
  59.0491 104273.8 5
  67.0542 56634.4 3
  69.0698 42156.5 2
  70.0399 18520214 999
  79.054 24162.3 1
  81.0699 42882.1 2
  93.0699 23623.2 1
  95.0855 225328.2 12
  103.0542 23099.5 1
  107.0855 51880.7 2
  125.0153 2119350.5 114
  128.0619 25951.6 1
  139.0309 112315 6
  142.0777 93327.5 5
  151.0308 91451.9 4
  163.0309 93679.3 5
  177.0466 132295.6 7
  191.0621 33864.5 1
//