ACCESSION: MSBNK-Eawag-EQ310702
RECORD_TITLE: Penconazole; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-00di-9310000000-2d67b4e4d45e4d03ae76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.76
  158.9762 C7H5Cl2+ 1 158.9763 -0.26
  172.9919 C8H7Cl2+ 1 172.9919 0.05
  215.0389 C11H13Cl2+ 1 215.0389 -0.06
  284.0716 C13H16Cl2N3+ 1 284.0716 -0.07
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  70.0399 900533888 999
  158.9762 294397824 326
  172.9919 102556760 113
  215.0389 7725399.5 8
  284.0716 96054312 106
//