MassBank Record: ET240004



 Propiconazole (PRP); LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET240004
RECORD_TITLE: Propiconazole (PRP); LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
COMMENT: CONFIDENCE Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2400

CH$NAME: Propiconazole (PRP) CH$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 Transformation Products 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 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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 17.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 342.0771 MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9
PK$SPLASH: splash10-0a4i-1900000000-44529eb1f1a90c779b21 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0027 ClH4N+ 1 53.0027 0.25 67.0543 C5H7+ 1 67.0542 0.71 67.9892 C3O2+ 1 67.9893 -0.64 69.0699 C5H9+ 1 69.0699 -0.17 70.0399 C2H4N3+ 1 70.04 -0.34 72.9838 C3H2Cl+ 1 72.984 -2.55 84.0555 C3H6N3+ 1 84.0556 -0.99 89.0385 C7H5+ 1 89.0386 -0.58 98.9995 C5H4Cl+ 1 98.9996 -1.4 122.9995 C7H4Cl+ 1 122.9996 -1.19 124.0073 C7H5Cl+ 1 124.0074 -1.3 129.0102 C6H6ClO+ 2 129.0102 -0.1 132.9606 C5H3Cl2+ 1 132.9606 -0.35 139.0056 C6H4ClN2+ 2 139.0058 -0.93 146.9762 C6H5Cl2+ 1 146.9763 -0.29 152.0024 C8H5ClO+ 2 152.0023 0.43 158.9762 C7H5Cl2+ 1 158.9763 -0.44 162.9709 C6H5Cl2O+ 1 162.9712 -2.1 169.0051 C8H6ClO2+ 2 169.0051 0.37 172.9554 C7H3Cl2O+ 1 172.9555 -0.9 172.9662 C9ClNO+ 2 172.9663 -0.49 186.9712 C8H5Cl2O+ 1 186.9712 -0.04 190.9659 C7H5Cl2O2+ 1 190.9661 -1.1 242.9521 C12HCl2N2+ 1 242.9511 3.94 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 53.0027 399968.5 10 67.0543 293747.2 7 67.9892 52802.8 1 69.0699 3645225.2 91 70.0399 1244952.2 31 72.9838 65427.9 1 84.0555 142643.9 3 89.0385 227951.1 5 98.9995 286323.1 7 122.9995 1875759.2 47 124.0073 670210.8 16 129.0102 48457.4 1 132.9606 182733.6 4 139.0056 185743.1 4 146.9762 56101.7 1 152.0024 69693.7 1 158.9762 39744684 999 162.9709 50828.8 1 169.0051 47642.6 1 172.9554 5072401.5 127 172.9662 585931.1 14 186.9712 125299.9 3 190.9659 564164 14 242.9521 44150.4 1 //