ACCESSION: MSBNK-Eawag_Additional_Specs-ET201003
RECORD_TITLE: PRZ_M239; 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 2010
CH$NAME: PRZ_M239
CH$NAME: 2-(2,4,6-trichlorophenoxy)ethanamine
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C8H8Cl3NO
CH$EXACT_MASS: 238.9671
CH$SMILES: NCCOC1=C(Cl)C=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C8H8Cl3NO/c9-5-3-6(10)8(7(11)4-5)13-2-1-12/h3-4H,1-2,12H2
CH$LINK: PUBCHEM
CID:7139321
CH$LINK: INCHIKEY
SUSCJRQKCYABMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5481558
CH$LINK: COMPTOX
DTXSID60891613
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$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$FOCUSED_ION: BASE_PEAK 215.1643
MS$FOCUSED_ION: PRECURSOR_M/Z 239.9744
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$SPLASH: splash10-000i-1290000000-e64d5fefa5ec0cdca455
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.83
59.0492 C3H7O+ 1 59.0491 1.55
67.0543 C5H7+ 1 67.0542 0.7
69.0699 C5H9+ 1 69.0699 0.19
71.0492 C4H7O+ 1 71.0491 0.53
73.0284 C3H5O2+ 1 73.0284 -0.5
81.0699 C6H9+ 1 81.0699 0.48
85.0647 C5H9O+ 1 85.0648 -0.84
86.06 C4H8NO+ 1 86.06 -0.53
87.0442 C4H7O2+ 1 87.0441 1.48
89.0597 C4H9O2+ 1 89.0597 0.25
91.0543 C7H7+ 1 91.0542 0.36
93.0698 C7H9+ 1 93.0699 -0.54
97.065 C6H9O+ 1 97.0648 2.41
101.0598 C5H9O2+ 1 101.0597 1.37
105.0337 C7H5O+ 2 105.0335 1.74
105.07 C8H9+ 1 105.0699 0.93
110.0601 C6H8NO+ 1 110.06 0.43
119.0492 C8H7O+ 1 119.0491 0.91
126.0215 C8H2N2+ 1 126.0212 2.09
126.0549 C6H8NO2+ 1 126.055 -0.45
137.0598 C8H9O2+ 1 137.0597 0.52
194.9533 C7H6Cl3+ 1 194.953 1.82
222.948 C8H6Cl3O+ 1 222.9479 0.43
239.9746 C8H9Cl3NO+ 1 239.9744 0.71
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
57.0699 1863.5 10
59.0492 1072.5 6
67.0543 1166.1 6
69.0699 1477.2 8
71.0492 1281.3 7
73.0284 5445.3 31
81.0699 1792.2 10
85.0647 3691.3 21
86.06 939.7 5
87.0442 2148.3 12
89.0597 4997.2 28
91.0543 2035.2 11
93.0698 1595.8 9
97.065 1480 8
101.0598 6511.8 37
105.0337 1408.6 8
105.07 10795.6 62
110.0601 1031.2 5
119.0492 22605.5 130
126.0215 954.9 5
126.0549 2010.6 11
137.0598 1324.2 7
194.9533 896.9 5
222.948 19090.5 110
239.9746 172710.8 999
//
