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MassBank Record: MSBNK-LCSB-LU083104

Diniconazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU083104
RECORD_TITLE: Diniconazole; 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 831
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10071
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10069
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Diniconazole
CH$NAME: (E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H17Cl2N3O
CH$EXACT_MASS: 325.0749
CH$SMILES: CC(C)(C)C(O)C(=C/C1=C(Cl)C=C(Cl)C=C1)\N1C=NC=N1
CH$IUPAC: InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
CH$LINK: CAS 70217-36-6
CH$LINK: CHEBI 83909
CH$LINK: KEGG C18720
CH$LINK: PUBCHEM CID:6436605
CH$LINK: INCHIKEY FBOUIAKEJMZPQG-AWNIVKPZSA-N
CH$LINK: CHEMSPIDER 4941232

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 19.160 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 326.0821
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21054401.75
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$SPLASH: splash10-00di-9100000000-f7ea787449f31809b6fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.26
  59.0491 C3H7O+ 2 59.0491 -0.4
  69.0698 C5H9+ 1 69.0699 -0.66
  70.0399 C2H4N3+ 1 70.04 -1.12
  87.0804 C5H11O+ 2 87.0804 0.02
  93.0699 C7H9+ 1 93.0699 0.41
  110.0712 C5H8N3+ 2 110.0713 -0.58
  136.0076 C8H5Cl+ 2 136.0074 1.3
  137.0153 C8H6Cl+ 2 137.0153 0.42
  141.0698 C11H9+ 2 141.0699 -0.44
  145.0647 C10H9O+ 3 145.0648 -0.62
  148.0868 C8H10N3+ 3 148.0869 -0.87
  154.0776 C12H10+ 2 154.0777 -0.8
  158.9762 C7H5Cl2+ 2 158.9763 -0.34
  162.023 C10H7Cl+ 2 162.0231 -0.71
  165.0103 C9H6ClO+ 4 165.0102 1.06
  166.0182 C9H7ClO+ 4 166.018 1.07
  169.1011 C13H13+ 1 169.1012 -0.62
  170.9762 C8H5Cl2+ 2 170.9763 -0.51
  172.9555 C7H3Cl2O+ 2 172.9555 -0.33
  172.9919 C8H7Cl2+ 2 172.9919 -0.47
  175.031 C11H8Cl+ 2 175.0309 0.57
  176.0387 C11H9Cl+ 2 176.0387 -0.28
  179.026 C10H8ClO+ 4 179.0258 0.93
  180.0332 C10H9ClO+ 4 180.0336 -2.19
  182.9764 C9H5Cl2+ 2 182.9763 0.63
  189.0466 C12H10Cl+ 2 189.0466 0.04
  190.029 C10H7ClN2+ 3 190.0292 -1.11
  191.0248 C9H6ClN3+ 4 191.0245 1.57
  193.0415 C11H10ClO+ 4 193.0415 0.02
  196.9917 C10H7Cl2+ 2 196.9919 -1.22
  204.07 C13H13Cl+ 2 204.07 -0.36
  207.0569 C12H12ClO+ 4 207.0571 -1.04
  216.0323 C11H7ClN3+ 4 216.0323 0.1
  217.0399 C11H8ClN3+ 4 217.0401 -0.93
  240.0087 C13H5ClN2O+ 3 240.0085 0.86
  278.0243 C13H10Cl2N3+ 2 278.0246 -1.04
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  57.0699 179788.8 13
  59.0491 13447.7 1
  69.0698 145366.1 10
  70.0399 13317280 999
  87.0804 78636.1 5
  93.0699 13996.5 1
  110.0712 17826.6 1
  136.0076 30524.4 2
  137.0153 33660.2 2
  141.0698 15639.9 1
  145.0647 16172.2 1
  148.0868 13759.6 1
  154.0776 16603.5 1
  158.9762 952719.8 71
  162.023 48830 3
  165.0103 26385.1 1
  166.0182 14906.4 1
  169.1011 74950.1 5
  170.9762 73884.6 5
  172.9555 225214.9 16
  172.9919 40575.1 3
  175.031 18478.6 1
  176.0387 87152.9 6
  179.026 26285.9 1
  180.0332 21246.1 1
  182.9764 24556 1
  189.0466 90085.2 6
  190.029 18797.9 1
  191.0248 25771.4 1
  193.0415 47894.8 3
  196.9917 30199.6 2
  204.07 58163.8 4
  207.0569 23072.3 1
  216.0323 32293.8 2
  217.0399 50841.6 3
  240.0087 15629 1
  278.0243 19058.5 1
//

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