ACCESSION: MSBNK-LCSB-LU065103
RECORD_TITLE: Fenchlorazole-ethyl; LC-ESI-QFT; MS2; CE: 45; 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 651
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 9874
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9870
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fenchlorazole-ethyl
CH$NAME: ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₈Cl₅N₃O₂
CH$EXACT_MASS: 400.9059
CH$SMILES: CCOC(=O)C1=NN(C(=N1)C(Cl)(Cl)Cl)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3
CH$LINK: CAS 103112-35-2
CH$LINK: CHEBI 81992
CH$LINK: KEGG C18831
CH$LINK: PUBCHEM CID:3033865
CH$LINK: INCHIKEY GMBRUAIJEFRHFQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2298445

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 18.831 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 401.9132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 42315354.59375
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$SPLASH: splash10-00di-0109000000-5fe5ad0f1ddf47c69a7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 -0.27
  55.0542 C4H7+ 1 55.0542 -1.15
  57.0699 C4H9+ 1 57.0699 -0.33
  67.0541 C5H7+ 1 67.0542 -1.84
  69.0699 C5H9+ 1 69.0699 -0.33
  73.0283 C3H5O2+ 2 73.0284 -1.94
  77.0468 C2H7NO2+ 1 77.0471 -4.5
  81.0699 C6H9+ 1 81.0699 -0.08
  84.9837 C4H2Cl+ 1 84.984 -2.45
  116.9059 CCl3+ 1 116.906 -0.64
  119.0621 C7H7N2+ 1 119.0604 14.59
  128.0023 C6H5ClO+ 4 128.0023 -0.17
  132.9605 C5H3Cl2+ 1 132.9606 -0.66
  133.078 C8H9N2+ 1 133.076 14.55
  170.9637 C7H3Cl2N+ 3 170.9637 0.04
  172.9668 C6H3Cl2N2+ 4 172.9668 0
  184.9668 C7H3Cl2N2+ 4 184.9668 0.1
  209.9262 C9Cl2O2+ 3 209.927 -3.67
  212.9616 C8H3Cl2N2O+ 4 212.9617 -0.25
  230.928 C8H2Cl3N2+ 3 230.9278 0.94
  251.8938 C8H2Cl4N+ 2 251.8936 0.72
  257.9388 C9H3Cl3N3+ 5 257.9387 0.3
  267.9677 C10H4Cl2N3O2+ 2 267.9675 0.86
  268.9755 C10H5Cl2N3O2+ 1 268.9753 0.71
  285.9326 C10H3Cl3N3O+ 3 285.9336 -3.48
  291.9 C9H2Cl4N3+ 4 291.8997 0.96
  301.9289 C10H3Cl3N3O2+ 2 301.9285 1.22
  302.9364 C10H4Cl3N3O2+ 2 302.9364 0.07
  303.9442 C10H5Cl3N3O2+ 1 303.9442 0.03
  317.9598 C11H7Cl3N3O2+ 1 317.9598 -0.07
  319.8948 C10H2Cl4N3O+ 3 319.8946 0.61
  338.9132 C10H5Cl4N3O2+ 1 338.913 0.34
  355.8695 C10H3Cl5N3O+ 2 355.8713 -5.03
  373.882 C10H5Cl5N3O2+ 1 373.8819 0.37
  387.8977 C11H7Cl5N3O2+ 1 387.8975 0.54
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0022 2719.1 1
  55.0542 7150.2 5
  57.0699 58730.2 41
  67.0541 13116 9
  69.0699 15956.6 11
  73.0283 13147.8 9
  77.0468 3606.6 2
  81.0699 15610.1 11
  84.9837 3167.7 2
  116.9059 39272.4 27
  119.0621 4904.3 3
  128.0023 2262.1 1
  132.9605 11797.9 8
  133.078 2959.9 2
  170.9637 14258.6 10
  172.9668 94815.1 67
  184.9668 135196.5 95
  209.9262 6542.5 4
  212.9616 7196.8 5
  230.928 7015.1 4
  251.8938 10420.1 7
  257.9388 51212.1 36
  267.9677 2534.1 1
  268.9755 15533.8 10
  285.9326 15894 11
  291.9 11342.1 8
  301.9289 22562.8 15
  302.9364 33347.6 23
  303.9442 590612.4 418
  317.9598 10200 7
  319.8948 16279.1 11
  338.9132 513476.9 363
  355.8695 14939.9 10
  373.882 1410798.5 999
  387.8977 23641.1 16
//