ACCESSION: MSBNK-LCSB-LU023804
RECORD_TITLE: Epoxiconazole; 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 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 9461
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9459
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 16470200.375
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$SPLASH: splash10-00di-1900000000-4f9f08671ab1323b6302
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.68
  53.0022 C3HO+ 2 53.0022 0.33
  53.0386 C4H5+ 1 53.0386 -0.4
  55.0179 C3H3O+ 2 55.0178 0.54
  70.0399 C2H4N3+ 1 70.04 -1.29
  71.0291 C4H4F+ 1 71.0292 -1.12
  75.0228 CH2FN3+ 2 75.0227 1.29
  91.0542 C7H7+ 3 91.0542 -0.67
  95.0288 C6H4F+ 1 95.0292 -3.38
  95.0491 C6H7O+ 4 95.0491 -0.54
  101.0385 C8H5+ 3 101.0386 -0.8
  105.0333 C2H4FN3O+ 4 105.0333 0.28
  105.0447 C6H5N2+ 2 105.0447 -0.2
  109.0447 C7H6F+ 1 109.0448 -1.01
  111.044 C3H10ClNO+ 2 111.0445 -4.94
  113.0152 C6H6Cl+ 4 113.0153 -0.44
  113.0396 C6H6FO+ 4 113.0397 -0.69
  118.0415 C8H6O+ 5 118.0413 1.44
  119.0492 C8H7O+ 5 119.0491 0.44
  121.0447 C8H6F+ 1 121.0448 -0.78
  123.0239 C7H4FO+ 4 123.0241 -1.07
  123.0348 C6H4FN2+ 1 123.0353 -4.19
  129.0446 C8H5N2+ 3 129.0447 -1.06
  130.0415 C9H6O+ 5 130.0413 1.69
  137.0152 C8H6Cl+ 5 137.0153 -0.72
  138.9944 C2H3ClFN3O+ 3 138.9943 0.5
  141.01 C2H5ClFN3O+ 4 141.01 0.53
  183.0604 C13H8F+ 1 183.0605 -0.09
  196.0682 C14H9F+ 1 196.0683 -0.51
  197.0763 C14H10F+ 1 197.0761 0.84
  198.0838 C14H11F+ 1 198.0839 -0.84
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.023 10630.3 1
  53.0022 9382.8 1
  53.0386 38162.9 4
  55.0179 10780.8 1
  70.0399 1205729.9 138
  71.0291 33802.7 3
  75.0228 162496.7 18
  91.0542 430487.6 49
  95.0288 24899.6 2
  95.0491 124101.3 14
  101.0385 149053.3 17
  105.0333 15844.2 1
  105.0447 53176.7 6
  109.0447 45289 5
  111.044 11494.1 1
  113.0152 202553.4 23
  113.0396 189096.3 21
  118.0415 13203.4 1
  119.0492 356979.8 40
  121.0447 8717767 999
  123.0239 1906116.5 218
  123.0348 403985.2 46
  129.0446 1478018.8 169
  130.0415 15155.2 1
  137.0152 17546.2 2
  138.9944 124202.2 14
  141.01 274524.4 31
  183.0604 12241.5 1
  196.0682 33325 3
  197.0763 16498.3 1
  198.0838 13976.7 1
//