MassBank Record: EA021210



 Propiconazole; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA021210
RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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: splash10-0a4i-1900000000-4b2f4e11eda5f59e9c1d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0541 C5H7+ 1 67.0542 -1.29 69.0699 C5H9+ 1 69.0699 -0.24 70.0399 C2H4N3+ 1 70.04 -0.62 158.9763 C7H5Cl2+ 1 158.9763 -0.01 172.9555 C7H3Cl2O+ 1 172.9555 -0.44 172.9918 C8H7Cl2+ 1 172.9919 -0.65 186.9711 C8H5Cl2O+ 1 186.9712 -0.62 190.966 C7H5Cl2O2+ 1 190.9661 -0.53 204.9817 C8H7Cl2O2+ 1 204.9818 -0.25 256.0034 C10H8Cl2N3O+ 2 256.0039 -1.85 259.0285 C12H13Cl2O2+ 2 259.0287 -0.85 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 67.0541 18768 11 69.0699 315607.4 197 70.0399 53220 33 158.9763 1600194.7 999 172.9555 90414.7 56 172.9918 14826.3 9 186.9711 184053.6 114 190.966 83497.1 52 204.9817 42149 26 256.0034 7561.5 4 259.0285 59180.6 36 //