ACCESSION: MSBNK-LCSB-LU058906
RECORD_TITLE: Metconazole; LC-ESI-QFT; MS2; CE: 90; 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 9790
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9789
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 20772498.28125
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$SPLASH: splash10-00di-9100000000-1ad044189e02e25f74d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.86
  59.0491 C3H7O+ 2 59.0491 -0.24
  63.023 C5H3+ 1 63.0229 1.39
  65.0384 C5H5+ 1 65.0386 -2.01
  67.0542 C5H7+ 1 67.0542 -0.82
  69.0698 C5H9+ 1 69.0699 -0.88
  70.0399 C2H4N3+ 1 70.04 -1.11
  79.0541 C6H7+ 1 79.0542 -0.98
  81.0699 C6H9+ 1 81.0699 0.58
  89.0385 C7H5+ 1 89.0386 -0.62
  90.0464 C7H6+ 1 90.0464 -0.51
  91.0543 C7H7+ 1 91.0542 0.27
  93.0699 C7H9+ 1 93.0699 -0.19
  95.0491 C6H7O+ 3 95.0491 -0.22
  95.0855 C7H11+ 1 95.0855 -0.55
  98.9996 C5H4Cl+ 1 98.9996 -0.15
  103.0542 C8H7+ 1 103.0542 -0.23
  105.0698 C8H9+ 1 105.0699 -0.95
  115.0541 C9H7+ 1 115.0542 -0.74
  116.062 C9H8+ 1 116.0621 -0.05
  125.0152 C7H6Cl+ 2 125.0153 -0.14
  128.062 C10H8+ 1 128.0621 -0.53
  129.0696 C10H9+ 1 129.0699 -2.04
  139.0311 C8H8Cl+ 2 139.0309 1.09
  141.0698 C11H9+ 1 141.0699 -0.45
  142.0777 C11H10+ 1 142.0777 -0.22
  149.0153 C9H6Cl+ 2 149.0153 0.36
  151.0308 C9H8Cl+ 2 151.0309 -0.71
  155.0599 C10H7N2+ 2 155.0604 -2.78
  162.0231 C10H7Cl+ 2 162.0231 0.11
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0543 59532 3
  59.0491 140027 7
  63.023 20653.3 1
  65.0384 21897 1
  67.0542 121493.6 6
  69.0698 18516.7 1
  70.0399 17829496 999
  79.0541 41696.8 2
  81.0699 27335.6 1
  89.0385 371034.5 20
  90.0464 71259.3 3
  91.0543 61213.7 3
  93.0699 27770.8 1
  95.0491 25990.3 1
  95.0855 80375.1 4
  98.9996 159805.8 8
  103.0542 93490.9 5
  105.0698 20518.7 1
  115.0541 83523.7 4
  116.062 107797.2 6
  125.0152 2748974 154
  128.062 94292.1 5
  129.0696 32905.1 1
  139.0311 27938.8 1
  141.0698 112460.2 6
  142.0777 126406.4 7
  149.0153 23357.3 1
  151.0308 31618.7 1
  155.0599 21794.6 1
  162.0231 19099.2 1
//