MassBank Record: ET240003



 Propiconazole (PRP); LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET240003
RECORD_TITLE: Propiconazole (PRP); LC-ESI-QFT; MS2; CE: 50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal) AC$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-2900000000-3ccac1b65228ce5929f1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0027 ClH4N+ 1 53.0027 0.03 67.0542 C5H7+ 1 67.0542 -0.2 67.9892 C3O2+ 1 67.9893 -0.75 69.0698 C5H9+ 1 69.0699 -0.72 70.0399 C2H4N3+ 1 70.04 -0.89 84.0556 C3H6N3+ 1 84.0556 -0.17 89.0383 C7H5+ 1 89.0386 -2.8 122.9992 C7H4Cl+ 1 122.9996 -3.11 139.0052 C9HNO+ 2 139.0053 -0.17 152.0023 C8H5ClO+ 2 152.0023 -0.57 158.9761 C7H5Cl2+ 1 158.9763 -1.31 172.9553 C7H3Cl2O+ 1 172.9555 -1.43 172.9917 C8H7Cl2+ 1 172.9919 -1.13 186.9709 C8H5Cl2O+ 1 186.9712 -1.67 190.9658 C7H5Cl2O2+ 1 190.9661 -1.74 204.9813 C8H7Cl2O2+ 2 204.9818 -2.41 220.0269 C13H4N2O2+ 2 220.0267 0.88 256.0034 C13H5ClN2O2+ 2 256.0034 -0.04 259.0281 C12H13Cl2O2+ 3 259.0287 -2.51 342.0765 C15H18Cl2N3O2+ 1 342.0771 -1.71 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.0027 320890.6 7 67.0542 358067 8 67.9892 145310.2 3 69.0698 12389810 293 70.0399 1829520.8 43 84.0556 43897.1 1 89.0383 61999.4 1 122.9992 224348.2 5 139.0052 56949.5 1 152.0023 56423.2 1 158.9761 42113712 999 172.9553 3339776.8 79 172.9917 203419.4 4 186.9709 2255375.5 53 190.9658 1686314.5 40 204.9813 215803.7 5 220.0269 59972.6 1 256.0034 91253.7 2 259.0281 245607.7 5 342.0765 49747 1 //