MassBank Record: ET240305



 PRP_M258; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET240305
RECORD_TITLE: PRP_M258; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 (nominal) AC$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-acbc640da10d07c6e822 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -0.16 57.0698 C4H9+ 1 57.0699 -1.11 59.0491 C3H7O+ 1 59.0491 -0.65 67.0542 C5H7+ 1 67.0542 -0.1 69.0334 C4H5O+ 1 69.0335 -1.35 69.0699 C5H9+ 1 69.0699 -0.14 70.0399 C2H4N3+ 1 70.04 -0.47 71.0491 C4H7O+ 1 71.0491 -0.43 79.0543 C6H7+ 1 79.0542 0.47 81.0699 C6H9+ 1 81.0699 0.48 82.0734 CH10N2O2+ 1 82.0737 -3.53 83.0491 C5H7O+ 1 83.0491 -0.53 85.0648 C5H9O+ 1 85.0648 -0.48 89.0386 C7H5+ 1 89.0386 0.2 90.0174 H2N4O2+ 1 90.0172 1.38 91.0543 C7H7+ 1 91.0542 0.45 92.0577 C2H8N2O2+ 1 92.058 -3.18 93.0699 C7H9+ 1 93.0699 0.53 95.0493 C6H7O+ 2 95.0491 1.89 97.0648 C6H9O+ 1 97.0648 0.37 98.9996 C5H4Cl+ 1 98.9996 0.09 105.0699 C8H9+ 1 105.0699 -0.16 109.0648 C7H9O+ 1 109.0648 -0.25 111.0442 C3H10ClNO+ 1 111.0445 -3.31 125.0152 C7H6Cl+ 1 125.0153 -0.69 128.0618 C10H8+ 1 128.0621 -2.22 129.01 C6H6ClO+ 2 129.0102 -1.13 134.9996 C8H4Cl+ 1 134.9996 -0.36 136.0074 C8H5Cl+ 1 136.0074 -0.46 139.0062 C6H4ClN2+ 1 139.0058 3 146.9763 C6H5Cl2+ 1 146.9763 0.01 153.0102 C8H6ClO+ 2 153.0102 0.18 154.0181 C8H7ClO+ 2 154.018 0.38 158.9766 C7H5Cl2+ 1 158.9763 1.92 160.9734 C2ClN5O2+ 1 160.9735 -0.86 170.9761 C8H5Cl2+ 1 170.9763 -1.03 222.9835 C10H5Cl2N2+ 1 222.9824 4.97 228.0216 C10H10Cl2N2+ 1 228.0216 0.22 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 55.0542 2247.2 2 57.0698 1194.8 1 59.0491 1370.6 1 67.0542 11080.8 14 69.0334 1245.5 1 69.0699 7235.3 9 70.0399 760480.4 999 71.0491 1514.7 1 79.0543 10288.5 13 81.0699 18881.4 24 82.0734 910.2 1 83.0491 2313.6 3 85.0648 2053.6 2 89.0386 4458.8 5 90.0174 21865 28 91.0543 9888.3 12 92.0577 1059.8 1 93.0699 9201.1 12 95.0493 3702.1 4 97.0648 1503.7 1 98.9996 1064.6 1 105.0699 4575.9 6 109.0648 1651.1 2 111.0442 1713.2 2 125.0152 87323.5 114 128.0618 1433.7 1 129.01 1681.6 2 134.9996 1269.2 1 136.0074 35004.9 45 139.0062 1126.1 1 146.9763 1586.4 2 153.0102 2083.1 2 154.0181 2483.8 3 158.9766 1193 1 160.9734 1107.1 1 170.9761 15789.1 20 222.9835 1246.4 1 228.0216 1078.5 1 //