MassBank Record: EA021209



 Propiconazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA021209
RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 212

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$EXACT_MASS: 341.0692 CH$SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl 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$LINK: KEGG C11121 CH$LINK: PUBCHEM CID:43234 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 39402
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT 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 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.0774 MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-052f-2619000000-d2a98d4dde504bd9ef4d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0542 C5H7+ 1 67.0542 -0.7 69.0699 C5H9+ 1 69.0699 -0.39 70.0399 C2H4N3+ 1 70.04 -0.48 158.9762 C7H5Cl2+ 1 158.9763 -0.33 172.9555 C7H3Cl2O+ 1 172.9555 -0.21 172.992 C8H7Cl2+ 1 172.9919 0.28 186.9711 C8H5Cl2O+ 1 186.9712 -0.41 190.9659 C7H5Cl2O2+ 1 190.9661 -1.16 204.9816 C8H7Cl2O2+ 1 204.9818 -0.64 256.0044 C10H8Cl2N3O+ 3 256.0039 2.02 259.0284 C12H13Cl2O2+ 2 259.0287 -1.24 273.0441 C13H15Cl2O2+ 2 273.0444 -1.03 342.0766 C15H18Cl2N3O2+ 1 342.0771 -1.43 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 67.0542 7754.6 5 69.0699 260814.3 191 70.0399 61548.4 45 158.9762 814976.3 598 172.9555 14046.9 10 172.992 20499.6 15 186.9711 123653.4 90 190.9659 9281.2 6 204.9816 149578.2 109 256.0044 7288.6 5 259.0284 72602.3 53 273.0441 41080.1 30 342.0766 1359652.6 999 //