ACCESSION: MSBNK-LCSB-LU056604
RECORD_TITLE: Azaconazole; 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 566
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 8723
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8721
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Azaconazole
CH$NAME: 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁Cl₂N₃O₂
CH$EXACT_MASS: 299.0228
CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)OCCO1
CH$IUPAC: InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
CH$LINK: CAS 60207-31-0
CH$LINK: CHEBI 81898
CH$LINK: KEGG D03023
CH$LINK: PUBCHEM CID:43233
CH$LINK: INCHIKEY AKNQMEBLVAMSNZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 39401

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 16.727 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 300.0301
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6501717.625
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$SPLASH: splash10-0a4i-0900000000-367c81b74a1db0f4d45b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 -0.13
  84.0556 C3H6N3+ 1 84.0556 -0.02
  89.0387 C7H5+ 1 89.0386 1.44
  117.07 C9H9+ 1 117.0699 0.71
  122.9996 C7H4Cl+ 1 122.9996 -0.27
  124.0075 C7H5Cl+ 1 124.0074 0.57
  152.0021 C8H5ClO+ 4 152.0023 -1.64
  158.9763 C7H5Cl2+ 2 158.9763 0.29
  172.9557 C7H3Cl2O+ 2 172.9555 0.63
  196.029 C7H12Cl2NO+ 4 196.029 -0.34
  216.9818 C9H7Cl2O2+ 3 216.9818 0.16
  230.9977 C10H9Cl2O2+ 3 230.9974 1.1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.04 158985 18
  84.0556 9789.4 1
  89.0387 8940.5 1
  117.07 10132.1 1
  122.9996 52537.2 5
  124.0075 9296.3 1
  152.0021 15136 1
  158.9763 8767588 999
  172.9557 280034.6 31
  196.029 38290 4
  216.9818 109594.3 12
  230.9977 70372.5 8
//