MassBank Record: SM841502



 Propiconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM841502
RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8415

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$EXACT_MASS: 341.06978 CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl 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$LINK: PUBCHEM CID:43234 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 39402
AC$INSTRUMENT: Q Exactive Plus 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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.414 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 368.11 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-052f-3809000000-facac1dc985ef973d23d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 C3HO+ 2 53.0022 4.22 53.9976 C2NO+ 1 53.9974 3.54 67.0543 C5H7+ 1 67.0542 1.41 69.0699 C5H9+ 1 69.0699 0.95 70.04 C2H4N3+ 1 70.04 0.81 87.0804 C5H11O+ 1 87.0804 -0.21 122.9997 C7H4Cl+ 1 122.9996 0.76 158.9763 C7H5Cl2+ 1 158.9763 -0.05 169.005 C8H6ClO2+ 2 169.0051 -0.67 172.9556 C7H3Cl2O+ 1 172.9555 0.03 172.9921 C8H7Cl2+ 1 172.9919 0.68 186.9712 C8H5Cl2O+ 1 186.9712 0.04 190.966 C7H5Cl2O2+ 1 190.9661 -0.48 204.9818 C8H7Cl2O2+ 1 204.9818 0.13 220.0271 C10H7ClN3O+ 2 220.0272 -0.75 256.0038 C10H8Cl2N3O+ 2 256.0039 -0.26 259.0287 C12H13Cl2O2+ 1 259.0287 -0.02 273.0444 C13H15Cl2O2+ 1 273.0444 0.26 342.0772 C15H18Cl2N3O2+ 1 342.0771 0.33 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 53.0024 363957.3 3 53.9976 114744.3 1 67.0543 1090423.5 11 69.0699 33716832 362 70.04 3818067 41 87.0804 389604.1 4 122.9997 162992.6 1 158.9763 76131904 819 169.005 122766.1 1 172.9556 2212636 23 172.9921 486595.1 5 186.9712 4153530.8 44 190.966 1245482 13 204.9818 3733486.2 40 220.0271 116449.7 1 256.0038 275834.7 2 259.0287 1103031.5 11 273.0444 771486.9 8 342.0772 92810136 999 //