MassBank Record: ET240404



 PRP_M256; LC-ESI-QFT; MS2; CE: 80; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2404

CH$NAME: PRP_M256 CH$NAME: 58905-16-1 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$LINK: CAS 593-80-6 CH$LINK: PUBCHEM 739374 CH$LINK: INCHIKEY XOHMICFWUQPTNP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 646288
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column AC$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 //