ACCESSION: MSBNK-Eawag_Additional_Specs-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: 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 50 (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$SPLASH: splash10-00di-9100000000-934baf829680d35c926b
PK$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
//
