ACCESSION: MSBNK-Eawag_Additional_Specs-ET200004
RECORD_TITLE: PRZ; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-9400000000-a9d40d592c56a5a4a6a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0028 ClH4N+ 1 53.0027 1.76
  67.9893 C3O2+ 1 67.9893 0.48
  70.0288 C3H4NO+ 1 70.0287 1.01
  70.0652 C4H8N+ 1 70.0651 0.89
  71.0367 C3H5NO+ 1 71.0366 1.3
  72.0444 C3H6NO+ 1 72.0444 -0.19
  78.0088 C3N3+ 1 78.0087 1.43
  80.0497 C5H6N+ 1 80.0495 3.02
  82.945 CHCl2+ 1 82.945 -0.37
  84.0808 C5H10N+ 1 84.0808 0.13
  85.0886 C5H11N+ 1 85.0886 0.06
  98.0601 C5H8NO+ 2 98.06 0.64
  112.0757 C6H10NO+ 2 112.0757 0.33
  122.9998 C7H4Cl+ 1 122.9996 1.3
  125.0152 C7H6Cl+ 1 125.0153 -0.57
  132.9608 C5H3Cl2+ 1 132.9606 0.91
  138.0109 C7H5ClN+ 1 138.0105 2.92
  142.9445 C6HCl2+ 1 142.945 -3.65
  152.0022 C8H5ClO+ 2 152.0023 -0.97
  158.9764 C7H5Cl2+ 1 158.9763 0.81
  159.9842 C7H6Cl2+ 1 159.9841 0.82
  160.9556 C6H3Cl2O+ 2 160.9555 0.22
  161.9635 C6H4Cl2O+ 2 161.9634 0.61
  166.0054 C8H5ClNO+ 3 166.0054 0.15
  166.9217 C5H2Cl3+ 1 166.9217 0.43
  167.0133 C8H6ClNO+ 3 167.0132 0.25
  173.9875 C7H6Cl2N+ 2 173.9872 1.69
  174.9714 C7H5Cl2O+ 2 174.9712 1.18
  179.9294 C6H3Cl3+ 1 179.9295 -0.54
  180.0207 C12H4O2+ 3 180.0206 0.47
  186.9715 C5H8Cl3N+ 2 186.9717 -1.09
  187.9789 C8H6Cl2O+ 2 187.979 -0.62
  188.9617 C6H3Cl2N2O+ 3 188.9617 -0.2
  192.9372 C7H4Cl3+ 1 192.9373 -0.39
  194.9167 C6H2Cl3O+ 1 194.9166 0.4
  196.9321 C6H4Cl3O+ 1 196.9322 -0.65
  196.9391 C3HCl2N3O3+ 2 196.9389 0.78
  206.9276 C6H2Cl3N2+ 1 206.9278 -1.14
  222.9485 C8H6Cl3O+ 1 222.9479 2.76
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0028 483517.2 35
  56.0499 2704615.5 196
  57.0577 284679.5625 20
  67.9893 96976.3 7
  70.0288 13718504 999
  70.0652 10644172 775
  71.0367 94721.5 6
  72.0444 250004.9 18
  78.0088 64468.8 4
  80.0497 51761.1 3
  82.945 53571.2 3
  84.0808 107478.4 7
  85.0886 91967.6 6
  98.0601 315012.2 22
  112.0757 129605.5 9
  122.9998 275040 20
  125.0152 232800.2 16
  132.9608 1187264.4 86
  138.0109 125210.9 9
  142.9445 63398.8 4
  152.0022 79568.3 5
  158.9764 990897.2 72
  159.9842 260095.3 18
  160.9556 534082.9 38
  161.9635 2069878.4 150
  166.0054 71185.6 5
  166.9217 3921685.8 285
  167.0133 212534.9 15
  173.9875 128334.3 9
  174.9714 474392.6 34
  179.9294 622165.6 45
  180.0207 67710.5 4
  186.9715 81282.1 5
  187.9789 649344 47
  188.9617 74202.9 5
  192.9372 64574.3 4
  194.9167 2470814.5 179
  196.9321 914319.1 66
  196.9391 60375 4
  206.9276 223157.3 16
  222.9485 84485.5 6
//