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MassBank Record: MSBNK-LCSB-LU065102

Fenchlorazole-ethyl; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU065102
RECORD_TITLE: Fenchlorazole-ethyl; LC-ESI-QFT; MS2; CE: 30; 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 9880
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9877
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 39429412.21875
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$SPLASH: splash10-00di-0009000000-a3fbb43afb016d81484d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.9063 CCl3+ 1 116.906 2.43
  251.8935 C8H2Cl4N+ 2 251.8936 -0.37
  257.9393 C9H3Cl3N3+ 5 257.9387 2.19
  287.8704 C8H3Cl5N+ 3 287.8703 0.38
  301.928 C10H3Cl3N3O2+ 2 301.9285 -1.82
  303.9443 C10H5Cl3N3O2+ 1 303.9442 0.23
  338.9136 C10H5Cl4N3O2+ 1 338.913 1.51
  355.8702 C10H3Cl5N3O+ 2 355.8713 -3.15
  373.882 C10H5Cl5N3O2+ 1 373.8819 0.29
  387.8981 C11H7Cl5N3O2+ 1 387.8975 1.56
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  116.9063 9170.1 3
  251.8935 10716 3
  257.9393 3355.3 1
  287.8704 18878.4 6
  301.928 11436.4 4
  303.9443 7752.4 2
  338.9136 33591.5 11
  355.8702 26194.3 9
  373.882 2827093.8 999
  387.8981 41548.6 14
//

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