MassBank Record: SM845701



 Difenoconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM845701
RECORD_TITLE: Difenoconazole; 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 8457

CH$NAME: Difenoconazole CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H17Cl2N3O3 CH$EXACT_MASS: 405.06470 CH$SMILES: CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: CHEBI 81760 CH$LINK: KEGG C18459 CH$LINK: PUBCHEM CID:86173 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77730
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.983 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 406.0718 MS$FOCUSED_ION: PRECURSOR_M/Z 406.072 MS$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: splash10-0zfr-0190500000-e89b382fa09f859e06b1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0401 C2H4N3+ 1 70.04 1.68 86.9995 C4H4Cl+ 1 86.9996 -1.05 126.9946 C6H4ClO+ 2 126.9945 0.29 129.0101 C6H6ClO+ 2 129.0102 -0.31 129.0699 C10H9+ 1 129.0699 -0.19 139.0057 C6H4ClN2+ 2 139.0058 -0.09 139.0309 C8H8Cl+ 1 139.0309 -0.02 141.01 C7H6ClO+ 2 141.0102 -0.92 152.0621 C12H8+ 1 152.0621 0 153.0699 C12H9+ 1 153.0699 -0.07 163.031 C10H8Cl+ 1 163.0309 0.28 164.0386 C10H9Cl+ 1 164.0387 -0.82 181.0647 C13H9O+ 2 181.0648 -0.73 187.0309 C12H8Cl+ 1 187.0309 0.04 188.0387 C12H9Cl+ 1 188.0387 -0.03 215.0255 C13H8ClO+ 3 215.0258 -1.35 216.0333 C13H9ClO+ 3 216.0336 -1.46 223.0076 C12H9Cl2+ 1 223.0076 0.03 251.0025 C13H9Cl2O+ 1 251.0025 -0.05 256.0649 C16H13ClO+ 2 256.0649 -0.2 261.9946 C14H8Cl2O+ 2 261.9947 -0.29 263.0036 C14H9Cl2O+ 1 263.0025 4.2 264.9818 C13H7Cl2O2+ 1 264.9818 -0.02 273.0312 C15H10ClO3+ 4 273.0313 -0.18 291.0338 C16H13Cl2O+ 2 291.0338 0.11 323.0237 C16H13Cl2O3+ 2 323.0236 0.32 337.0393 C17H15Cl2O3+ 2 337.0393 0.04 406.0721 C19H18Cl2N3O3+ 1 406.072 0.39 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 70.0401 567193.1 3 86.9995 153321.2 1 126.9946 282314.5 1 129.0101 352879.7 2 129.0699 1253844.4 8 139.0057 825282.1 5 139.0309 484771.4 3 141.01 1078080 7 152.0621 3232464.5 22 153.0699 1434396.1 9 163.031 287902.9 1 164.0386 1770058.9 12 181.0647 1706225.4 11 187.0309 3298045.2 22 188.0387 9848140 68 215.0255 1102343.8 7 216.0333 833678.2 5 223.0076 5717790.5 39 251.0025 144259408 999 256.0649 256773 1 261.9946 602383.2 4 263.0036 494434.8 3 264.9818 5854790.5 40 273.0312 157847.6 1 291.0338 3418746.2 23 323.0237 2146670.2 14 337.0393 12752695 88 406.0721 103909592 719 //