ACCESSION: MSBNK-LCSB-LU023803
RECORD_TITLE: Epoxiconazole; 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 238
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9474
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9472
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Epoxiconazole
CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₃ClFN₃O
CH$EXACT_MASS: 329.0731
CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
CH$LINK: CAS 135319-73-2
CH$LINK: CHEBI 83758
CH$LINK: PUBCHEM CID:3317081
CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2564795

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 18.034 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 330.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15481818.375
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$SPLASH: splash10-00di-0900000000-65515e2cbe43e0359c77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.85
  75.0227 CH2FN3+ 2 75.0227 0.18
  77.0385 C6H5+ 2 77.0386 -1.08
  91.0542 C7H7+ 3 91.0542 0.08
  95.0288 C6H4F+ 1 95.0292 -3.38
  95.0491 C6H7O+ 4 95.0491 0.02
  101.0385 C8H5+ 3 101.0386 -0.57
  105.0447 C6H5N2+ 2 105.0447 -0.05
  109.0447 C7H6F+ 1 109.0448 -0.87
  113.0152 C6H6Cl+ 4 113.0153 -0.38
  113.0398 C6H6FO+ 4 113.0397 0.72
  119.0492 C8H7O+ 5 119.0491 0.76
  121.0448 C8H6F+ 1 121.0448 -0.28
  123.0239 C7H4FO+ 4 123.0241 -1.07
  129.0447 C8H5N2+ 4 129.0447 -0.47
  137.0155 C8H6Cl+ 4 137.0153 1.84
  138.9944 C7H4ClO+ 3 138.9945 -0.5
  141.0101 C7H6ClO+ 4 141.0102 -0.45
  190.0773 C10H9FN3+ 4 190.0775 -1.18
  198.0841 C14H11F+ 1 198.0839 0.63
  231.0372 C14H9ClF+ 2 231.0371 0.37
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  70.0399 1140607.5 107
  75.0227 41067.7 3
  77.0385 30772.8 2
  91.0542 102111.2 9
  95.0288 18042.2 1
  95.0491 36653.4 3
  101.0385 33998.6 3
  105.0447 16334.6 1
  109.0447 34770.2 3
  113.0152 126280.3 11
  113.0398 54552.6 5
  119.0492 81399.8 7
  121.0448 10604376 999
  123.0239 2472381.8 232
  129.0447 370070.5 34
  137.0155 15398.9 1
  138.9944 149620 14
  141.0101 757561.8 71
  190.0773 11399.4 1
  198.0841 20170.2 1
  231.0372 16896.5 1
//