ACCESSION: MSBNK-Eawag_Additional_Specs-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: 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 70 (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$SPLASH: splash10-00di-9100000000-acbc640da10d07c6e822
PK$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
//
