ACCESSION: MSBNK-Eawag_Additional_Specs-ET240404
RECORD_TITLE: PRP_M256; LC-ESI-QFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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-1900000000-b95d7a0982ff11b84bd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.03
69.0334 C4H5O+ 1 69.0335 -2.03
70.0399 C2H4N3+ 1 70.04 -0.45
72.9838 C3H2Cl+ 1 72.984 -2.14
79.0543 C6H7+ 1 79.0542 0.33
82.0399 C3H4N3+ 1 82.04 -0.42
89.0386 C7H5+ 1 89.0386 -0.15
91.0541 C7H7+ 1 91.0542 -0.94
98.9996 C5H4Cl+ 1 98.9996 -0.09
122.9995 C7H4Cl+ 1 122.9996 -1.06
124.0073 C7H5Cl+ 1 124.0074 -1.18
132.9605 C5H3Cl2+ 1 132.9606 -0.93
151.0185 C8H6ClN+ 1 151.0183 1.08
158.9762 C7H5Cl2+ 1 158.9763 -0.54
171.9713 C7H4Cl2N+ 2 171.9715 -1.29
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
67.0542 2245.9 6
69.0334 1052.8 2
70.0399 10115.4 27
72.9838 1346.4 3
79.0543 1747 4
82.0399 8821.7 23
89.0386 14370.8 38
91.0541 6633.6 17
98.9996 18198 48
122.9995 81997.2 220
124.0073 20356.4 54
132.9605 12292.8 32
151.0185 13225.8 35
158.9762 372167.2 999
171.9713 1226.8 3
//
