ACCESSION: MSBNK-Eawag_Additional_Specs-ET240002
RECORD_TITLE: Propiconazole (PRP); LC-ESI-QFT; MS2; CE: 40; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2400

CH$NAME: Propiconazole (PRP)
CH$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 Transformation Products
CH$FORMULA: C₁₅H₁₇Cl₂N₃O₂
CH$EXACT_MASS: 341.0698
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$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol

MS$FOCUSED_ION: BASE_PEAK 342.0771
MS$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 1.99.9

PK$SPLASH: splash10-0aor-4900000000-77cec589a689f81faa0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0026 ClH4N+ 1 53.0027 -0.54
  67.0543 C5H7+ 1 67.0542 0.94
  67.9893 C3O2+ 1 67.9893 -0.08
  69.0699 C5H9+ 1 69.0699 0.16
  70.04 C2H4N3+ 1 70.04 0.09
  72.9837 C3H2Cl+ 1 72.984 -3.49
  84.0556 C3H6N3+ 1 84.0556 -0.53
  87.0804 C5H11O+ 1 87.0804 -0.04
  158.9763 C7H5Cl2+ 1 158.9763 -0.06
  169.0047 C8H6ClO2+ 1 169.0051 -2.16
  172.9555 C7H3Cl2O+ 1 172.9555 -0.55
  172.9918 C8H7Cl2+ 1 172.9919 -0.87
  186.9711 C8H5Cl2O+ 1 186.9712 -0.69
  190.966 C7H5Cl2O2+ 1 190.9661 -0.54
  204.9816 C8H7Cl2O2+ 1 204.9818 -0.55
  212.0215 C8H7ClN3O2+ 1 212.0221 -2.74
  220.0272 C10H7ClN3O+ 2 220.0272 0.05
  256.0035 C13H5ClN2O2+ 2 256.0034 0.44
  259.0286 C12H13Cl2O2+ 2 259.0287 -0.62
  273.0442 C13H15Cl2O2+ 2 273.0444 -0.64
  342.077 C15H18Cl2N3O2+ 1 342.0771 -0.28
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0026 203033.8 5
  67.0543 415430.7 10
  67.9893 50568.4 1
  69.0699 19269932 500
  70.04 2167950 56
  72.9837 39581.9 1
  84.0556 44987.1 1
  87.0804 182123.8 4
  158.9763 38491936 999
  169.0047 38881.4 1
  172.9555 1894243.2 49
  172.9918 381714.6 9
  186.9711 4650049 120
  190.966 1880079.5 48
  204.9816 1611452.9 41
  212.0215 44294.7 1
  220.0272 91976.3 2
  256.0035 247726.1 6
  259.0286 1783653.4 46
  273.0442 152070.2 3
  342.077 1376157.6 35
//