ACCESSION: MSBNK-UFZ-WANA023225AF82PH
RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: Propiconazole
CH$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$EXACT_MASS: 341.069782144
CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
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$LINK: CHEMSPIDER 39402
CH$LINK: COMPTOX DTXSID8024280

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$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 12.379 min

MS$FOCUSED_ION: BASE_PEAK 342.0781
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25838802
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$SPLASH: splash10-0a4i-0900000000-5170a9649f37cdea8dd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.29
  69.0697 C5H9+ 1 69.0699 -2.62
  70.0398 C2H4N3+ 1 70.04 -2.53
  98.9996 C5H4Cl+ 1 98.9996 -0.54
  122.9995 C7H4Cl+ 1 122.9996 -0.59
  124.0074 C7H5Cl+ 1 124.0074 -0.41
  132.9606 C5H3Cl2+ 1 132.9606 -0.55
  139.0059 C6H4ClN2+ 2 139.0058 0.77
  152.0024 C8H5ClO+ 2 152.0023 0.25
  158.9762 C7H5Cl2+ 1 158.9763 -0.31
  169.0068 C14H+ 1 169.0073 -2.87
  172.9555 C7H3Cl2O+ 1 172.9555 -0.28
  172.9666 C6H3Cl2N2+ 2 172.9668 -0.83
  190.9659 C7H5Cl2O2+ 1 190.9661 -1.28
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  67.0539 3768.4 5
  69.0697 61923.1 82
  70.0398 17140.4 22
  98.9996 9271.4 12
  122.9995 64755.2 86
  124.0074 22769 30
  132.9606 8721.5 11
  139.0059 6108.4 8
  152.0024 3928.6 5
  158.9762 746824.9 999
  169.0068 1334.3 1
  172.9555 94749.7 126
  172.9666 36212.4 48
  190.9659 2142 2
//