ACCESSION: MSBNK-UFZ-UF403504
RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4035

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$EXACT_MASS: 341.0698
CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1Cl
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.146 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 342.0766
MS$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 2.2.1

PK$SPLASH: splash10-0a4i-0950000000-90e23ed284442e3dd0b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.9762 C7H5Cl2+ 1 158.9763 -0.3
  172.9921 C8H7Cl2+ 1 172.9919 0.73
  186.9713 C8H5Cl2O+ 1 186.9712 0.34
  204.9818 C8H7Cl2O2+ 1 204.9818 -0.05
  215.0392 C11H13Cl2+ 1 215.0389 1.55
  259.029 C12H13Cl2O2+ 1 259.0287 1.26
  273.0444 C13H15Cl2O2+ 1 273.0444 0.23
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  158.9762 1226207.4 999
  172.9921 32348.5 26
  186.9713 105219.4 85
  204.9818 589830.7 480
  215.0392 8080.5 6
  259.029 19322.8 15
  273.0444 234961.9 191
//