ACCESSION: MSBNK-Eawag_Additional_Specs-ET240302
RECORD_TITLE: PRP_M258; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-00di-9020000000-2dc047a69738c8609f38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.63
59.0491 C3H7O+ 1 59.0491 -0.07
60.0808 C3H10N+ 1 60.0808 -0.37
67.0542 C5H7+ 1 67.0542 0.24
69.0699 C5H9+ 1 69.0699 -0.25
70.0399 C2H4N3+ 1 70.04 -0.47
71.0491 C4H7O+ 1 71.0491 -1.18
79.0541 C6H7+ 1 79.0542 -1.55
81.0698 C6H9+ 1 81.0699 -0.46
83.0491 C5H7O+ 1 83.0491 0.02
85.0647 C5H9O+ 1 85.0648 -1.02
90.0173 H2N4O2+ 1 90.0172 1.05
91.0542 C7H7+ 1 91.0542 -0.39
95.0493 C6H7O+ 2 95.0491 1.65
97.0648 C6H9O+ 1 97.0648 -0.03
99.044 C5H7O2+ 1 99.0441 -1.02
105.0699 C8H9+ 1 105.0699 -0.01
111.0441 C3H10ClNO+ 1 111.0445 -3.86
113.0596 C6H9O2+ 1 113.0597 -1.31
125.0152 C7H6Cl+ 1 125.0153 -0.39
128.0491 C9H6N+ 1 128.0495 -3.03
153.0101 C8H6ClO+ 2 153.0102 -0.72
188.9868 C8H7Cl2O+ 1 188.9868 -0.16
217.0124 C3H9Cl2N5O2+ 1 217.0128 -1.77
258.0196 C10H10Cl2N3O+ 1 258.0195 0.11
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
57.0699 1908.3 2
59.0491 983.6 1
60.0808 1065.2 1
67.0542 2242.2 2
69.0699 1682.7 1
70.0399 894527.9 999
71.0491 4196.8 4
79.0541 1631.9 1
81.0698 7786.5 8
83.0491 1220.7 1
85.0647 1430 1
90.0173 29114.7 32
91.0542 1498.4 1
95.0493 1024.3 1
97.0648 4038.8 4
99.044 1466 1
105.0699 1626.7 1
111.0441 1741.9 1
113.0596 1101.6 1
125.0152 7433 8
128.0491 1021 1
153.0101 12672.5 14
188.9868 24403.2 27
217.0124 1151.7 1
258.0196 219033.4 244
//
