MassBank Record: ET240304



 PRP_M258; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET240304
RECORD_TITLE: PRP_M258; LC-ESI-QFT; MS2; CE: 50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal) AC$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: splash10-00di-9100000000-934baf829680d35c926b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -0.37 56.0495 C3H6N+ 1 56.0495 0.21 57.0699 C4H9+ 1 57.0699 -0.11 59.0491 C3H7O+ 1 59.0491 -0.45 67.0543 C5H7+ 1 67.0542 0.36 69.0336 C4H5O+ 1 69.0335 1.63 69.0698 C5H9+ 1 69.0699 -0.47 70.0399 C2H4N3+ 1 70.04 -0.36 71.0491 C4H7O+ 1 71.0491 -0.32 79.0542 C6H7+ 1 79.0542 -0.11 81.0699 C6H9+ 1 81.0699 0.1 82.0734 CH10N2O2+ 1 82.0737 -4 85.0647 C5H9O+ 1 85.0648 -0.57 90.0173 H2N4O2+ 1 90.0172 0.79 91.0542 C7H7+ 1 91.0542 -0.72 93.07 C7H9+ 1 93.0699 1.27 95.0492 C6H7O+ 2 95.0491 1.01 97.0648 C6H9O+ 1 97.0648 0.29 105.0699 C8H9+ 1 105.0699 0.2 109.0648 C7H9O+ 1 109.0648 0.17 111.044 C3H10ClNO+ 1 111.0445 -4.69 119.0489 C8H7O+ 1 119.0491 -1.85 125.0152 C7H6Cl+ 1 125.0153 -0.45 136.0072 C8H5Cl+ 1 136.0074 -1.36 146.9765 C6H5Cl2+ 1 146.9763 1.15 153.0103 C8H6ClO+ 2 153.0102 0.58 154.018 C8H7ClO+ 2 154.018 0.28 160.9734 C2ClN5O2+ 1 160.9735 -0.95 160.9923 C7H7Cl2+ 1 160.9919 2.49 170.9762 C8H5Cl2+ 1 170.9763 -0.31 188.987 C8H7Cl2O+ 1 188.9868 0.64 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 55.0542 1229.3 1 56.0495 959.7 1 57.0699 1746.4 2 59.0491 887.1 1 67.0543 9254.4 10 69.0336 1022.6 1 69.0698 9564.7 11 70.0399 852041.5 999 71.0491 1618.8 1 79.0542 5472.9 6 81.0699 15585.3 18 82.0734 1139.8 1 85.0647 2454.9 2 90.0173 21319.5 24 91.0542 4796.8 5 93.07 9570.6 11 95.0492 1984.7 2 97.0648 4966.7 5 105.0699 4509.6 5 109.0648 2184.3 2 111.044 3993.9 4 119.0489 1018.8 1 125.0152 56749.4 66 136.0072 7779.3 9 146.9765 4484.4 5 153.0103 14478.4 16 154.018 1408.4 1 160.9734 1063.9 1 160.9923 1417.4 1 170.9762 21516.8 25 188.987 5999.3 7 //