ACCESSION: MSBNK-Eawag_Additional_Specs-ET240001
RECORD_TITLE: Propiconazole (PRP); LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0aou-7925000000-c8e7b740a95ab9d1ac75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0027 ClH4N+ 1 53.0027 -0.25
  67.0543 C5H7+ 1 67.0542 0.83
  67.9894 C3O2+ 1 67.9893 1.38
  69.0699 C5H9+ 1 69.0699 -0.06
  70.0399 C2H4N3+ 1 70.04 -0.45
  83.0854 C6H11+ 1 83.0855 -1.12
  87.0804 C5H11O+ 1 87.0804 -0.39
  158.9762 C7H5Cl2+ 1 158.9763 -0.44
  169.0046 C8H6ClO2+ 1 169.0051 -2.61
  172.9552 C7H3Cl2O+ 1 172.9555 -2.05
  172.9917 C8H7Cl2+ 1 172.9919 -1.4
  186.971 C8H5Cl2O+ 1 186.9712 -0.93
  190.966 C7H5Cl2O2+ 1 190.9661 -0.38
  204.9816 C8H7Cl2O2+ 1 204.9818 -1
  215.0385 C11H13Cl2+ 1 215.0389 -1.76
  216.9823 C9H7Cl2O2+ 1 216.9818 2.51
  220.0271 C10H7ClN3O+ 2 220.0272 -0.5
  222.9919 C6H7Cl2N3O2+ 1 222.991 4.05
  256.0035 C13H5ClN2O2+ 2 256.0034 0.2
  259.0285 C12H13Cl2O2+ 2 259.0287 -0.74
  273.044 C13H15Cl2O2+ 2 273.0444 -1.42
  342.0768 C15H18Cl2N3O2+ 1 342.0771 -0.73
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0027 51614.1 1
  67.0543 416215.4 16
  67.9894 34322.3 1
  69.0699 21284224 822
  70.0399 2452718 94
  83.0854 61726.7 2
  87.0804 523681.8 20
  158.9762 25863602 999
  169.0046 36619.5 1
  172.9552 575962 22
  172.9917 610035.4 23
  186.971 4150236.2 160
  190.966 519121.3 20
  204.9816 5103830 197
  215.0385 157688.7 6
  216.9823 44983.5 1
  220.0271 159341.9 6
  222.9919 118329.7 4
  256.0035 116675.2 4
  259.0285 2233330.8 86
  273.044 785629.3 30
  342.0768 21052762 813
//