ACCESSION: MSBNK-Eawag-EQ310704
RECORD_TITLE: Penconazole; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3107

CH$NAME: Penconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅Cl₂N₃
CH$EXACT_MASS: 283.06430
CH$SMILES: Clc1ccc(c(Cl)c1)C(CCC)Cn2ncnc2
CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
CH$LINK: CAS 66246-88-6
CH$LINK: CHEBI 81970
CH$LINK: KEGG C18801
CH$LINK: PUBCHEM CID:91693
CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82796
CH$LINK: COMPTOX DTXSID8042260

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 284.0713
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0716
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 1.9.6

PK$SPLASH: splash10-05fr-8900000000-92c8acc9c4349bc8e7d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.62
  89.0384 C7H5+ 1 89.0386 -1.42
  98.9996 C5H4Cl+ 1 98.9996 -0.45
  102.0463 C8H6+ 1 102.0464 -0.6
  122.9996 C7H4Cl+ 1 122.9996 0.05
  124.0072 C7H5Cl+ 1 124.0074 -1.93
  129.0447 C8H5N2+ 1 129.0447 -0.5
  137.0153 C8H6Cl+ 1 137.0153 -0.03
  138.023 C8H7Cl+ 1 138.0231 -0.36
  158.9762 C7H5Cl2+ 1 158.9763 -0.45
  172.9919 C8H7Cl2+ 1 172.9919 -0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0399 634249664 999
  89.0384 991856.4 1
  98.9996 735495.5 1
  102.0463 5205771 8
  122.9996 5673594 8
  124.0072 1075398.1 1
  129.0447 976780.9 1
  137.0153 23711080 37
  138.023 1717847.9 2
  158.9762 590403456 929
  172.9919 49742644 78
//