ACCESSION: MSBNK-LCSB-LU134606
RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 90; 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 9692
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9687
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 10959373.875
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$SPLASH: splash10-0a4i-1900000000-a2b5e39503fa75b788e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.63
  53.9975 C2NO+ 1 53.9974 0.63
  55.0179 C3H3O+ 2 55.0178 0.95
  55.0542 C4H7+ 1 55.0542 -0.58
  63.0229 C5H3+ 1 63.0229 -0.07
  65.0386 C5H5+ 1 65.0386 0.84
  67.0543 C5H7+ 1 67.0542 0.53
  67.9893 C3O2+ 2 67.9893 0.3
  69.0699 C5H9+ 1 69.0699 0.04
  70.04 C2H4N3+ 1 70.04 0.1
  72.9839 C3H2Cl+ 1 72.984 -0.21
  84.0556 C3H6N3+ 1 84.0556 -0.04
  84.9839 C4H2Cl+ 1 84.984 -0.67
  89.0386 C7H5+ 1 89.0386 0.13
  98.9996 C5H4Cl+ 1 98.9996 0.35
  100.0075 C5H5Cl+ 1 100.0074 0.76
  108.9841 C6H2Cl+ 1 108.984 1.3
  122.9996 C7H4Cl+ 1 122.9996 0.3
  124.0075 C7H5Cl+ 1 124.0074 0.51
  126.9944 C6H4ClO+ 3 126.9945 -1.1
  128.0023 C6H5ClO+ 4 128.0023 -0.41
  129.0102 C6H6ClO+ 4 129.0102 0.33
  132.9607 C5H3Cl2+ 1 132.9606 0.73
  139.0059 C6H4ClN2+ 3 139.0058 1.14
  144.9605 C6H3Cl2+ 1 144.9606 -0.58
  151.0186 C8H6ClN+ 3 151.0183 1.66
  152.0022 C8H5ClO+ 4 152.0023 -1.01
  158.9763 C7H5Cl2+ 2 158.9763 0.4
  162.9712 C6H5Cl2O+ 3 162.9712 -0.14
  172.9557 C7H3Cl2O+ 2 172.9555 0.81
  172.9668 C6H3Cl2N2+ 2 172.9668 0.09
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0022 169925 48
  53.9975 27256.3 7
  55.0179 3773.4 1
  55.0542 3782.2 1
  63.0229 10264.6 2
  65.0386 14760.2 4
  67.0543 23067.4 6
  67.9893 5308.5 1
  69.0699 122573 34
  70.04 132589 37
  72.9839 38829.2 11
  84.0556 9383.6 2
  84.9839 13914.2 3
  89.0386 227193.1 64
  98.9996 196859.6 55
  100.0075 9051.8 2
  108.9841 20110.8 5
  122.9996 886177.5 251
  124.0075 269079.5 76
  126.9944 10818.5 3
  128.0023 15927.6 4
  129.0102 10465.6 2
  132.9607 120228.4 34
  139.0059 15788.5 4
  144.9605 12763.3 3
  151.0186 7417.1 2
  152.0022 17566.3 4
  158.9763 3525714 999
  162.9712 19455.4 5
  172.9557 201486.3 57
  172.9668 126529.5 35
//