ACCESSION: MSBNK-Eawag_Additional_Specs-ET201002
RECORD_TITLE: PRZ_M239; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$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$SPLASH: splash10-000i-0090000000-e6d594e555c5146367cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 1.36
59.0492 C3H7O+ 1 59.0491 0.9
73.0282 C3H5O2+ 1 73.0284 -2.69
81.0699 C6H9+ 1 81.0699 0.38
83.0492 C5H7O+ 1 83.0491 0.39
85.0648 C5H9O+ 1 85.0648 -0.3
86.0599 C4H8NO+ 1 86.06 -1.15
89.0597 C4H9O2+ 1 89.0597 0.42
91.0543 C7H7+ 1 91.0542 0.62
97.0646 C6H9O+ 1 97.0648 -2.39
101.0597 C5H9O2+ 1 101.0597 0.16
105.0333 C7H5O+ 1 105.0335 -1.39
105.0699 C8H9+ 1 105.0699 0.42
113.0596 C6H9O2+ 1 113.0597 -0.5
119.0492 C8H7O+ 1 119.0491 0.52
137.0598 C8H9O2+ 1 137.0597 0.41
222.9484 C8H6Cl3O+ 1 222.9479 2.28
239.9746 C8H9Cl3NO+ 1 239.9744 0.84
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.07 938.5 1
59.0492 865.2 1
73.0282 957.1 1
81.0699 1100 1
83.0492 1288.7 1
85.0648 1556.3 1
86.0599 1620.7 1
89.0597 5803.4 6
91.0543 1262.4 1
97.0646 1056.8 1
101.0597 6787.5 7
105.0333 1378.3 1
105.0699 6274 7
113.0596 1249.1 1
119.0492 25721.3 29
137.0598 1677.4 1
222.9484 10944 12
239.9746 856863.2 999
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