ACCESSION: MSBNK-Eawag_Additional_Specs-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: 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 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 CID:662857
CH$LINK: INCHIKEY XCWJBJOPHSVLGU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 576592
CH$LINK: COMPTOX DTXSID90866718

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal)
AC$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 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
//