MassBank Record: ET240301



 PRP_M258; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET240301
RECORD_TITLE: PRP_M258; LC-ESI-QFT; MS2; CE: 20; 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 2403

CH$NAME: PRP_M258 CH$NAME: 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol CH$NAME: 1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C10H9Cl2N3O CH$EXACT_MASS: 257.0123 CH$SMILES: OC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1 CH$IUPAC: InChI=1S/C10H9Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2 CH$LINK: CAS 58905-18-3 CH$LINK: PUBCHEM 662857 CH$LINK: INCHIKEY XCWJBJOPHSVLGU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 576592
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal) AC$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 12.3 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 212.1645 MS$FOCUSED_ION: PRECURSOR_M/Z 258.0195 MS$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: splash10-0ab9-5090000000-838b4020b113ca80138d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0491 C3H7O+ 1 59.0491 -1.1 67.0543 C5H7+ 1 67.0542 0.58 70.0399 C2H4N3+ 1 70.04 -0.58 81.0697 C6H9+ 1 81.0699 -1.97 89.0222 CH3N3O2+ 1 89.022 2.4 90.0174 H2N4O2+ 1 90.0172 1.38 93.0698 C7H9+ 1 93.0699 -1.27 97.0649 C6H9O+ 1 97.0648 1.54 125.0152 C7H6Cl+ 1 125.0153 -0.69 188.9866 C8H7Cl2O+ 1 188.9868 -1.05 258.0195 C10H10Cl2N3O+ 1 258.0195 -0.01 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 59.0491 895.9 1 67.0543 1810.5 2 70.0399 480543 552 81.0697 4259.9 4 89.0222 969.1 1 90.0174 26508.5 30 93.0698 997.7 1 97.0649 1675.5 1 125.0152 1895.7 2 188.9866 11011 12 258.0195 868177.3 999 //