ACCESSION: MSBNK-Eawag_Additional_Specs-ET200003
RECORD_TITLE: PRZ; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.2 min
AC$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$SPLASH: splash10-00di-9200000000-79f95bb7207d6f91e52a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0028 ClH4N+ 1 53.0027 1.55
63.9951 CH3ClN+ 1 63.9949 3.62
67.9894 C3O2+ 1 67.9893 1.49
70.0288 C3H4NO+ 1 70.0287 1.12
70.0652 C4H8N+ 1 70.0651 0.78
71.0366 C3H5NO+ 1 71.0366 0.66
72.0445 C3H6NO+ 1 72.0444 1.09
84.0808 C5H10N+ 1 84.0808 0.22
85.0524 C4H7NO+ 2 85.0522 1.86
85.0887 C5H11N+ 1 85.0886 0.96
98.0602 C5H8NO+ 2 98.06 1.58
112.0759 C6H10NO+ 2 112.0757 1.49
113.0836 C6H11NO+ 2 113.0835 0.91
132.9606 C5H3Cl2+ 1 132.9606 -0.58
138.0106 C7H5ClN+ 2 138.0105 0.6
146.9761 C6H5Cl2+ 1 146.9763 -1.22
152.0025 C8H5ClO+ 2 152.0023 0.83
158.9765 C7H5Cl2+ 1 158.9763 1.09
159.9844 C7H6Cl2+ 1 159.9841 1.96
160.9558 C3H6Cl3N+ 2 160.956 -1.39
161.9635 C6H4Cl2O+ 2 161.9634 0.61
166.0055 C8H5ClNO+ 3 166.0054 0.7
166.9219 C5H2Cl3+ 1 166.9217 1.62
167.0134 C8H6ClNO+ 3 167.0132 1.07
173.9872 C7H6Cl2N+ 2 173.9872 -0.06
174.9713 C7H5Cl2O+ 2 174.9712 0.66
179.9297 C6H3Cl3+ 1 179.9295 1.16
180.021 C9H7ClNO+ 3 180.0211 -0.29
186.9714 C8H5Cl2O+ 2 186.9712 0.94
187.9793 C5H9Cl3N+ 2 187.9795 -1.26
192.9373 C7H4Cl3+ 1 192.9373 -0.08
194.9166 C6H2Cl3O+ 1 194.9166 -0.07
194.9529 C7H6Cl3+ 1 194.953 -0.27
196.9321 C6H4Cl3O+ 1 196.9322 -0.41
201.982 C8H6Cl2NO+ 3 201.9821 -0.46
202.9899 C8H7Cl2NO+ 3 202.9899 -0.07
204.9378 C8H4Cl3+ 1 204.9373 2.29
206.9283 C6H2Cl3N2+ 1 206.9278 2.39
209.0608 C11H12ClNO+ 2 209.0602 2.88
215.9982 C6H11Cl3N2+ 3 215.9982 -0.06
222.948 C8H6Cl3O+ 1 222.9479 0.37
237.9587 C8H7Cl3NO+ 2 237.9588 -0.5
245.0369 C11H13Cl2NO+ 3 245.0369 -0.01
265.953 C9H7Cl3NO2+ 2 265.9537 -2.61
308.0019 C12H13Cl3NO2+ 1 308.0006 4.01
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
53.0028 432627.6 16
56.0499 1826423.125 71
57.0577 594576.3125 23
60.0447 286711.0313 11
63.9951 74052.3 2
67.9894 90812.2 3
70.0288 25437752 999
70.0652 18053224 708
71.0366 86421.9 3
72.0445 431001.5 16
84.0808 267329.3 10
85.0524 85635.5 3
85.0887 1650688.6 64
98.0602 853698.2 33
112.0759 93375.9 3
113.0836 273827.9 10
132.9606 95297.6 3
138.0106 137178.1 5
146.9761 61966.9 2
152.0025 62206.5 2
158.9765 794436 31
159.9844 309865.3 12
160.9558 113538.6 4
161.9635 388151.4 15
166.0055 327733.2 12
166.9219 560424.9 22
167.0134 503082.3 19
173.9872 822488.1 32
174.9713 1177540.1 46
179.9297 386810.6 15
180.021 79914.3 3
186.9714 372489.8 14
187.9793 518904.6 20
192.9373 67625.7 2
194.9166 4061124.8 159
194.9529 563030.8 22
196.9321 1465884 57
201.982 919323.3 36
202.9899 229002.2 8
204.9378 125919.6 4
206.9283 121491 4
209.0608 75114.6 2
215.9982 315394.6 12
222.948 2243007.5 88
237.9587 116336.8 4
245.0369 144862.1 5
265.953 107647.9 4
308.0019 91325.7 3
//
