ACCESSION: MSBNK-LCSB-LU134602
RECORD_TITLE: Propiconazole; 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 1346
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 9733
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9731
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propiconazole
CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇Cl₂N₃O₂
CH$EXACT_MASS: 341.0698
CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
CH$LINK: CAS 60207-90-1
CH$LINK: CHEBI 8489
CH$LINK: KEGG C11121
CH$LINK: PUBCHEM CID:43234
CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 39402

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 18.657 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 342.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9842371.671875
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$SPLASH: splash10-066r-9713000000-fd9e6062ba14d2f2526f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.27
  53.9975 C2NO+ 1 53.9974 1.06
  55.0544 C4H7+ 1 55.0542 3.57
  67.0542 C5H7+ 1 67.0542 -0.27
  69.0699 C5H9+ 1 69.0699 -0.29
  70.04 C2H4N3+ 1 70.04 -0.33
  84.0555 C3H6N3+ 1 84.0556 -1.04
  87.0805 C5H11O+ 2 87.0804 0.14
  158.9763 C7H5Cl2+ 2 158.9763 0.11
  169.0052 C8H6ClO2+ 5 169.0051 0.79
  172.9554 C7H3Cl2O+ 2 172.9555 -0.95
  172.992 C8H7Cl2+ 2 172.9919 0.23
  186.9712 C8H5Cl2O+ 3 186.9712 0.23
  190.9661 C7H5Cl2O2+ 4 190.9661 -0.12
  204.9818 C8H7Cl2O2+ 4 204.9818 0.2
  220.0271 C10H7ClN3O+ 4 220.0272 -0.56
  256.0039 C10H8Cl2N3O+ 3 256.0039 -0.08
  259.0286 C12H13Cl2O2+ 3 259.0287 -0.31
  273.0442 C13H15Cl2O2+ 3 273.0444 -0.49
  342.0771 C15H18Cl2N3O2+ 1 342.0771 0.07
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0022 60804.4 18
  53.9975 8804.1 2
  55.0544 3768.6 1
  67.0542 45748.6 13
  69.0699 3342649.5 999
  70.04 286643.5 85
  84.0555 3941.1 1
  87.0805 66136.3 19
  158.9763 2935579.8 877
  169.0052 4935.1 1
  172.9554 22364.9 6
  172.992 38658.3 11
  186.9712 305641.3 91
  190.9661 25065.5 7
  204.9818 459329.2 137
  220.0271 7260.8 2
  256.0039 22387.5 6
  259.0286 102476.6 30
  273.0442 58227.2 17
  342.0771 1625339.8 485
//