ACCESSION: MSBNK-Eawag-EQ310709
RECORD_TITLE: Penconazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-022i-9000000000-0c0cac36845d2896bb7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.0229 C4H3+ 1 51.0229 0.07
  53.0022 C3HO+ 1 53.0022 0.36
  61.0073 C5H+ 1 61.0073 -0.27
  62.0151 C5H2+ 1 62.0151 -0.19
  63.0229 C5H3+ 1 63.0229 -0.26
  64.0307 C5H4+ 1 64.0308 -0.49
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0464 C5H6+ 1 66.0464 -0.48
  70.04 C2H4N3+ 1 70.04 -0.34
  71.9761 C3HCl+ 1 71.9761 -0.96
  72.9839 C3H2Cl+ 1 72.984 -0.61
  74.015 C6H2+ 1 74.0151 -0.83
  75.0229 C6H3+ 1 75.0229 -0.75
  76.0307 C6H4+ 1 76.0308 -1.07
  77.0385 C6H5+ 1 77.0386 -1.38
  79.0178 C5H3O+ 1 79.0178 -0.52
  81.0335 C5H5O+ 1 81.0335 -0.51
  82.9449 CHCl2+ 1 82.945 -0.5
  83.9762 C4HCl+ 1 83.9761 0.49
  84.9839 C4H2Cl+ 1 84.984 -0.64
  86.015 C7H2+ 1 86.0151 -0.71
  87.0229 C7H3+ 1 87.0229 0.27
  88.0307 C7H4+ 1 88.0308 -0.24
  89.0385 C7H5+ 1 89.0386 -0.52
  96.984 C5H2Cl+ 1 96.984 0.06
  98.9996 C5H4Cl+ 1 98.9996 -0.24
  101.0386 C8H5+ 1 101.0386 -0.26
  102.0464 C8H6+ 1 102.0464 -0.21
  103.0543 C8H7+ 1 103.0542 0.42
  105.0447 C6H5N2+ 1 105.0447 -0.14
  106.9449 C3HCl2+ 1 106.945 -0.48
  108.9605 C3H3Cl2+ 1 108.9606 -1.3
  115.0541 C9H7+ 1 115.0542 -1.27
  119.0491 C5H10ClN+ 1 119.0496 -4.19
  120.0206 C4H7ClNO+ 1 120.0211 -4.07
  122.9996 C7H4Cl+ 1 122.9996 -0.36
  124.0074 C7H5Cl+ 1 124.0074 0.01
  128.0619 C10H8+ 1 128.0621 -1.11
  129.0446 C8H5N2+ 1 129.0447 -0.73
  132.9606 C5H3Cl2+ 1 132.9606 -0.09
  158.9761 C7H5Cl2+ 1 158.9763 -1.14
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  50.0151 3522763.5 17
  51.0229 2073811.5 10
  53.0022 1937807.1 9
  61.0073 6457651 32
  62.0151 37226116 186
  63.0229 86874568 436
  64.0307 990699.1 4
  65.0386 317918.8 1
  66.0464 246558.6 1
  70.04 71314456 357
  71.9761 584034.1 2
  72.9839 128805760 646
  74.015 12675217 63
  75.0229 32049764 160
  76.0307 8792461 44
  77.0385 1169456.6 5
  79.0178 1219665.1 6
  81.0335 303504.3 1
  82.9449 13661424 68
  83.9762 308809 1
  84.9839 851956.8 4
  86.015 2639974.5 13
  87.0229 6044447.5 30
  88.0307 14218851 71
  89.0385 199044336 999
  96.984 28884134 144
  98.9996 22060368 110
  101.0386 833445.8 4
  102.0464 13141048 65
  103.0543 1180561.8 5
  105.0447 1568457.4 7
  106.9449 3560489.8 17
  108.9605 517498.1 2
  115.0541 287991.1 1
  119.0491 299987.7 1
  120.0206 1648541.5 8
  122.9996 18418974 92
  124.0074 2397588.2 12
  128.0619 201901.2 1
  129.0446 718370.2 3
  132.9606 6823363.5 34
  158.9761 806303.4 4
//