ACCESSION: MSBNK-UFZ-WANA238013D9F1PH
RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-1f43434ff56d52d8642b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -1.54
  129.0699 C10H9+ 1 129.0699 0.14
  139.0315 C8H8Cl+ 1 139.0309 4.1
  152.0623 C12H8+ 1 152.0621 1.84
  153.07 C12H9+ 1 153.0699 0.72
  164.0388 C10H9Cl+ 1 164.0387 0.55
  187.0308 C12H8Cl+ 1 187.0309 -0.3
  188.0387 C12H9Cl+ 1 188.0387 0.04
  223.0076 C12H9Cl2+ 1 223.0076 -0.01
  251.0025 C13H9Cl2O+ 1 251.0025 0.11
  263.0024 C12H7Cl2N3+ 2 263.0012 4.65
  264.9817 C13H7Cl2O2+ 2 264.9818 -0.29
  291.0337 C16H13Cl2O+ 2 291.0338 -0.38
  323.0234 C16H13Cl2O3+ 3 323.0236 -0.85
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  70.0399 2465.9 2
  129.0699 4529.5 4
  139.0315 2065.1 1
  152.0623 3609.5 3
  153.07 2438 2
  164.0388 11420.2 10
  187.0308 8756.9 8
  188.0387 24598.5 22
  223.0076 19835.9 18
  251.0025 1074983.2 999
  263.0024 1524.3 1
  264.9817 60363.4 56
  291.0337 12127.9 11
  323.0234 9175.7 8
//