ACCESSION: MSBNK-Eawag_Additional_Specs-ET200001
RECORD_TITLE: PRZ; LC-ESI-QFT; MS2; CE: 20; 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 2000

CH$NAME: PRZ
CH$NAME: Prochloraz
CH$NAME: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₅H₁₆Cl₃N₃O₂
CH$EXACT_MASS: 375.0308
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
CH$LINK: CAS 7789-20-0
CH$LINK: CHEBI 8434
CH$LINK: KEGG C11182
CH$LINK: PUBCHEM CID:73665
CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66316
CH$LINK: COMPTOX DTXSID4024270

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal)
AC$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 16.2 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$FOCUSED_ION: BASE_PEAK 376.0387
MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381
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$SPLASH: splash10-0a4i-0029000000-c07acfd90f90af9bc2bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0288 C3H4NO+ 1 70.0287 0.46
  70.0652 C4H8N+ 1 70.0651 0.56
  85.0887 C5H11N+ 1 85.0886 0.6
  174.9714 C7H5Cl2O+ 2 174.9712 1.18
  194.9162 C6H2Cl3O+ 2 194.9166 -1.95
  201.982 C8H6Cl2NO+ 3 201.9821 -0.53
  222.948 C8H6Cl3O+ 1 222.9479 0.37
  237.9588 C8H7Cl3NO+ 2 237.9588 0.27
  239.9744 C8H9Cl3NO+ 2 239.9744 -0.1
  244.0291 C11H12Cl2NO+ 3 244.029 0.16
  245.0369 C11H13Cl2NO+ 3 245.0369 0.17
  265.9538 C9H7Cl3NO2+ 1 265.9537 0.26
  280.0058 C11H13Cl3NO+ 2 280.0057 0.35
  283.9644 C9H9Cl3NO3+ 2 283.9643 0.42
  308.0007 C12H13Cl3NO2+ 1 308.0006 0.04
  376.0379 C15H17Cl3N3O2+ 1 376.0381 -0.55
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.0288 9394749 71
  70.0652 2197961.5 16
  85.0887 1520622.8 11
  174.9714 312990.8 2
  194.9162 444935.1 3
  201.982 1089600 8
  222.948 1137673.8 8
  237.9588 386695.2 2
  239.9744 3498494.5 26
  244.0291 1880309.4 14
  245.0369 540384.3 4
  265.9538 27253800 208
  280.0058 5138262.5 39
  283.9644 1053151.6 8
  308.0007 130494640 999
  376.0379 350031.7 2
//