ACCESSION: MSBNK-UFZ-WANA2380155BE0PH
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 405.064696764
CH$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$LINK: CHEMSPIDER 77730
CH$LINK: COMPTOX DTXSID4032372

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.922 min

MS$FOCUSED_ION: BASE_PEAK 406.0729
MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10746717
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 3.11.2

PK$SPLASH: splash10-0udi-0190000000-6f6d82c19af097638481
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.64
  129.0702 C10H9+ 1 129.0699 2.62
  152.0624 C12H8+ 1 152.0621 2.14
  153.0701 C12H9+ 1 153.0699 1.72
  164.039 C10H9Cl+ 1 164.0387 1.57
  187.0314 C12H8Cl+ 1 187.0309 2.56
  188.0392 C12H9Cl+ 1 188.0387 2.39
  223.008 C12H9Cl2+ 1 223.0076 1.98
  251.003 C13H9Cl2O+ 1 251.0025 2.05
  264.9823 C13H7Cl2O2+ 1 264.9818 1.9
  291.0346 C16H13Cl2O+ 1 291.0338 2.66
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.04 1302.7 2
  129.0702 8222.8 13
  152.0624 21651.8 34
  153.0701 10360 16
  164.039 5631.3 8
  187.0314 30183 47
  188.0392 85462.6 135
  223.008 50258.3 79
  251.003 630662.9 999
  264.9823 62067.6 98
  291.0346 3047.6 4
//