ACCESSION: MSBNK-Eawag_Additional_Specs-ET240402
RECORD_TITLE: PRP_M256; 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 Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2404
CH$NAME: PRP_M256
CH$NAME: 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C10H7Cl2N3O
CH$EXACT_MASS: 254.9966
CH$SMILES: ClC1=CC(Cl)=C(C=C1)C(=O)CN1C=NC=N1
CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
CH$LINK: CAS
58905-16-1
CH$LINK: PUBCHEM
CID:739374
CH$LINK: INCHIKEY
XOHMICFWUQPTNP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
646288
CH$LINK: COMPTOX
DTXSID50353396
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 11.6 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 331.2163
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0039
MS$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-0900000000-df927ca5c9b1423105dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.26
70.04 C2H4N3+ 1 70.04 -0.23
71.0492 C4H7O+ 1 71.0491 0.62
79.0543 C6H7+ 1 79.0542 1.19
82.04 C3H4N3+ 1 82.04 0.05
83.0476 C3H5N3+ 1 83.0478 -2.22
89.0385 C7H5+ 1 89.0386 -1.26
91.0543 C7H7+ 1 91.0542 0.31
98.9993 C5H4Cl+ 1 98.9996 -2.86
111.0439 C6H7O2+ 1 111.0441 -1.24
120.0519 CH6N5O2+ 1 120.0516 2.27
122.9994 C7H4Cl+ 1 122.9996 -1.5
124.0076 C7H5Cl+ 1 124.0074 1.16
129.9582 C2H4Cl2O2+ 1 129.9583 -0.92
151.0183 C8H6ClN+ 1 151.0183 -0.03
158.9762 C7H5Cl2+ 1 158.9763 -0.35
171.9714 C7H4Cl2N+ 2 171.9715 -0.76
186.9711 C8H5Cl2O+ 1 186.9712 -0.44
256.0038 C10H8Cl2N3O+ 1 256.0039 -0.27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
67.0542 3991.6 8
70.04 13575.5 27
71.0492 1288 2
79.0543 1377.9 2
82.04 1521.5 3
83.0476 1268.1 2
89.0385 1464.4 2
91.0543 3838.8 7
98.9993 1423.3 2
111.0439 1330.3 2
120.0519 879.8 1
122.9994 12682.7 25
124.0076 1428.7 2
129.9582 910.5 1
151.0183 21429.6 43
158.9762 488131.6 999
171.9714 3926 8
186.9711 18959.1 38
256.0038 5100.6 10
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