ACCESSION: MSBNK-Eawag_Additional_Specs-ET200002
RECORD_TITLE: PRZ; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 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$SPLASH: splash10-05fr-9075000000-13b15aa68191fddb1897
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0027 ClH4N+ 1 53.0027 0.47
  70.0288 C3H4NO+ 1 70.0287 1.12
  70.0652 C4H8N+ 1 70.0651 0.89
  84.0808 C5H10N+ 1 84.0808 0.86
  85.0887 C5H11N+ 1 85.0886 0.78
  98.0601 C5H8NO+ 2 98.06 0.72
  106.042 C4H9ClN+ 1 106.0418 1.84
  112.0758 C6H10NO+ 2 112.0757 0.54
  113.0835 C6H11NO+ 2 113.0835 -0.37
  138.0106 C7H5ClN+ 2 138.0105 0.82
  141.9801 C4HClN3O+ 1 141.9803 -1.35
  166.0054 C8H5ClNO+ 3 166.0054 -0.31
  167.0136 C5H9Cl2N2+ 2 167.0137 -0.75
  171.9947 C10H3ClN+ 2 171.9949 -0.71
  173.9872 C7H6Cl2N+ 2 173.9872 0.29
  174.9713 C7H5Cl2O+ 2 174.9712 0.4
  180.0578 C10H11ClN+ 2 180.0575 1.87
  194.9166 C6H2Cl3O+ 1 194.9166 0.32
  201.9821 C8H6Cl2NO+ 3 201.9821 -0.15
  208.0524 C11H11ClNO+ 3 208.0524 -0.05
  209.0603 C11H12ClNO+ 3 209.0602 0.32
  215.9976 C9H8Cl2NO+ 3 215.9977 -0.56
  222.9479 C8H6Cl3O+ 1 222.9479 0.3
  237.9587 C8H7Cl3NO+ 2 237.9588 -0.5
  239.9745 C8H9Cl3NO+ 2 239.9744 0.47
  244.0291 C11H12Cl2NO+ 3 244.029 0.41
  245.0371 C11H13Cl2NO+ 3 245.0369 0.98
  265.9538 C9H7Cl3NO2+ 1 265.9537 0.26
  280.0058 C11H13Cl3NO+ 2 280.0057 0.35
  283.9644 C9H9Cl3NO3+ 2 283.9643 0.53
  308.0007 C12H13Cl3NO2+ 1 308.0006 0.24
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0027 75854.5 2
  56.05 536195.375 16
  60.0448 422935.25 12
  70.0288 31945944 968
  70.0652 14728870 446
  84.0808 135282.1 4
  85.0887 5606076 169
  98.0601 490728.4 14
  106.042 276462.9 8
  112.0758 81446.2 2
  113.0835 753255.2 22
  138.0106 76853.6 2
  141.9801 55329.8 1
  166.0054 341870.1 10
  167.0136 148787.4 4
  171.9947 68262.4 2
  173.9872 405617.3 12
  174.9713 1546961.8 46
  180.0578 112383.7 3
  194.9166 1877434.2 56
  201.9821 4258274 129
  208.0524 389604.3 11
  209.0603 807278.6 24
  215.9976 86207 2
  222.9479 4643267.5 140
  237.9587 1845218.9 55
  239.9745 1578632.2 47
  244.0291 4817296 146
  245.0371 1484413.8 44
  265.9538 15992945 484
  280.0058 6436788.5 195
  283.9644 310757.4 9
  308.0007 32958960 999
//