MassBank Record: ET240001



 Propiconazole (PRP); LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET240001
RECORD_TITLE: Propiconazole (PRP); LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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: splash10-0aou-7925000000-c8e7b740a95ab9d1ac75 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0027 ClH4N+ 1 53.0027 -0.25 67.0543 C5H7+ 1 67.0542 0.83 67.9894 C3O2+ 1 67.9893 1.38 69.0699 C5H9+ 1 69.0699 -0.06 70.0399 C2H4N3+ 1 70.04 -0.45 83.0854 C6H11+ 1 83.0855 -1.12 87.0804 C5H11O+ 1 87.0804 -0.39 158.9762 C7H5Cl2+ 1 158.9763 -0.44 169.0046 C8H6ClO2+ 1 169.0051 -2.61 172.9552 C7H3Cl2O+ 1 172.9555 -2.05 172.9917 C8H7Cl2+ 1 172.9919 -1.4 186.971 C8H5Cl2O+ 1 186.9712 -0.93 190.966 C7H5Cl2O2+ 1 190.9661 -0.38 204.9816 C8H7Cl2O2+ 1 204.9818 -1 215.0385 C11H13Cl2+ 1 215.0389 -1.76 216.9823 C9H7Cl2O2+ 1 216.9818 2.51 220.0271 C10H7ClN3O+ 2 220.0272 -0.5 222.9919 C6H7Cl2N3O2+ 1 222.991 4.05 256.0035 C13H5ClN2O2+ 2 256.0034 0.2 259.0285 C12H13Cl2O2+ 2 259.0287 -0.74 273.044 C13H15Cl2O2+ 2 273.0444 -1.42 342.0768 C15H18Cl2N3O2+ 1 342.0771 -0.73 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 53.0027 51614.1 1 67.0543 416215.4 16 67.9894 34322.3 1 69.0699 21284224 822 70.0399 2452718 94 83.0854 61726.7 2 87.0804 523681.8 20 158.9762 25863602 999 169.0046 36619.5 1 172.9552 575962 22 172.9917 610035.4 23 186.971 4150236.2 160 190.966 519121.3 20 204.9816 5103830 197 215.0385 157688.7 6 216.9823 44983.5 1 220.0271 159341.9 6 222.9919 118329.7 4 256.0035 116675.2 4 259.0285 2233330.8 86 273.044 785629.3 30 342.0768 21052762 813 //