ACCESSION: MSBNK-LCSB-LU064603
RECORD_TITLE: Econazole; 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 646
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 8808
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8805
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Econazole
CH$NAME: 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅Cl₃N₂O
CH$EXACT_MASS: 380.0250
CH$SMILES: ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
CH$LINK: CAS 1069-66-5
CH$LINK: CHEBI 82873
CH$LINK: KEGG C08068
CH$LINK: PUBCHEM CID:3198
CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3086

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 16.818 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 381.0323
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16124665
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$SPLASH: splash10-004i-0900000000-895a7d5b7e2c1bb93320
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 -1.02
  82.0526 C4H6N2+ 1 82.0525 0.23
  89.0384 C7H5+ 1 89.0386 -1.91
  98.9994 C5H4Cl+ 1 98.9996 -2.07
  125.0151 C7H6Cl+ 2 125.0153 -1.24
  158.9766 C7H5Cl2+ 2 158.9763 1.82
  193.0527 C10H10ClN2+ 3 193.0527 0.07
  248.0152 C14H10Cl2+ 3 248.0154 -0.95
  381.0324 C18H16Cl3N2O+ 1 381.0323 0.31
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0447 1163383.9 54
  82.0526 29180.6 1
  89.0384 121514.7 5
  98.9994 45010.4 2
  125.0151 21518374 999
  158.9766 24538.2 1
  193.0527 48053.9 2
  248.0152 35892.9 1
  381.0324 77856.1 3
//