ACCESSION: MSBNK-Eawag_Additional_Specs-ET240403
RECORD_TITLE: PRP_M256; LC-ESI-QFT; MS2; CE: 70; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 (nominal)
AC$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-0900000000-9f5123921f784da342ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.6
70.04 C2H4N3+ 1 70.04 -0.23
79.0542 C6H7+ 1 79.0542 0.13
82.0399 C3H4N3+ 1 82.04 -0.42
83.0478 C3H5N3+ 1 83.0478 -0.48
89.0385 C7H5+ 1 89.0386 -1
91.0541 C7H7+ 1 91.0542 -0.94
98.9995 C5H4Cl+ 1 98.9996 -0.55
122.9995 C7H4Cl+ 1 122.9996 -0.94
124.0073 C7H5Cl+ 1 124.0074 -0.87
128.0621 C10H8+ 1 128.0621 0.23
132.9607 C5H3Cl2+ 1 132.9606 0.33
151.0184 C8H6ClN+ 1 151.0183 0.27
158.9762 C7H5Cl2+ 1 158.9763 -0.35
171.9715 C7H4Cl2N+ 2 171.9715 -0.4
186.9707 C8H5Cl2O+ 2 186.9712 -2.48
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
67.0543 4101.5 8
70.04 11191.8 24
79.0542 4269.4 9
82.0399 6554.5 14
83.0478 1710.8 3
89.0385 5613.1 12
91.0541 1778.9 3
98.9995 5929.5 12
122.9995 43890.1 95
124.0073 12537.2 27
128.0621 1064.7 2
132.9607 6504.7 14
151.0184 17150.3 37
158.9762 458031.7 999
171.9715 1725.2 3
186.9707 1352.9 2
//
