ACCESSION: MSBNK-LCSB-LU135202
RECORD_TITLE: Tetraconazole; 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 1352
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9361
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9360
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tetraconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁Cl₂F₄N₃O
CH$EXACT_MASS: 371.0215
CH$SMILES: FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
CH$LINK: CAS 112281-77-3
CH$LINK: CHEBI 83999
CH$LINK: KEGG C18490
CH$LINK: PUBCHEM CID:80277
CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 72518

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 17.947 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 372.0288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15756173.07813
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$SPLASH: splash10-05fr-8902000000-e82cd93209fc7f5b467e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.88
  149.0152 C9H6Cl+ 7 149.0153 -0.33
  150.0231 C9H7Cl+ 7 150.0231 0.1
  158.9762 C7H5Cl2+ 5 158.9763 -0.56
  171.0022 C2H9Cl2F2NO+ 6 171.0024 -1.15
  172.0053 C12N2+ 7 172.0056 -1.69
  176.9668 C7H4Cl2F+ 4 176.9669 -0.37
  184.9919 C9H7Cl2+ 6 184.9919 -0.35
  204.9981 C4H7Cl2F2N3+ 8 204.998 0.45
  302.996 C11H9Cl2F4O+ 3 302.9961 -0.2
  372.0287 C13H12Cl2F4N3O+ 1 372.0288 -0.37
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0399 7854588.5 999
  149.0152 71453 9
  150.0231 106131.3 13
  158.9762 7246853 921
  171.0022 30313.8 3
  172.0053 20469 2
  176.9668 146446.6 18
  184.9919 524733.6 66
  204.9981 402053.1 51
  302.996 62482.6 7
  372.0287 2554206.2 324
//