ACCESSION: MSBNK-Eawag_Additional_Specs-ET201005
RECORD_TITLE: PRZ_M239; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$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$SPLASH: splash10-014l-7900000000-7c912650beb823c110d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.54
55.0543 C4H7+ 1 55.0542 0.81
57.0699 C4H9+ 1 57.0699 0.02
65.0386 C5H5+ 1 65.0386 0.99
67.0542 C5H7+ 1 67.0542 0.24
68.0495 C4H6N+ 1 68.0495 1.04
69.0336 C4H5O+ 1 69.0335 0.97
69.0699 C5H9+ 1 69.0699 0.64
70.0653 C4H8N+ 1 70.0651 1.96
71.0491 C4H7O+ 1 71.0491 -0.97
72.0444 C3H6NO+ 1 72.0444 0.08
73.0285 C3H5O2+ 1 73.0284 0.65
79.0543 C6H7+ 1 79.0542 1.15
81.0334 C5H5O+ 1 81.0335 -0.55
81.0699 C6H9+ 1 81.0699 0.85
82.0648 C5H8N+ 1 82.0651 -3.43
83.0492 C5H7O+ 1 83.0491 0.39
91.0543 C7H7+ 1 91.0542 0.53
92.0495 C6H6N+ 1 92.0495 0.81
92.0576 C2H8N2O2+ 1 92.058 -4.26
93.0699 C7H9+ 1 93.0699 0.69
95.0492 C6H7O+ 1 95.0491 0.61
97.0649 C6H9O+ 1 97.0648 0.76
103.0543 C8H7+ 1 103.0542 0.23
105.0336 C7H5O+ 2 105.0335 0.94
105.07 C8H9+ 1 105.0699 0.78
109.0648 C7H9O+ 1 109.0648 0.38
110.0601 C6H8NO+ 1 110.06 0.78
110.0715 C5H8N3+ 1 110.0713 2.35
111.044 C6H7O2+ 1 111.0441 -0.3
119.0492 C8H7O+ 1 119.0491 0.59
119.0604 C7H7N2+ 1 119.0604 0.11
123.0001 C7H4Cl+ 1 122.9996 3.81
125.0154 C7H6Cl+ 1 125.0153 1.08
130.029 C8H4NO+ 1 130.0287 2.14
132.9605 C5H3Cl2+ 1 132.9606 -0.77
158.9764 C7H5Cl2+ 1 158.9763 0.48
159.9841 C7H6Cl2+ 1 159.9841 -0.08
160.9554 C6H3Cl2O+ 2 160.9555 -0.68
161.9635 C6H4Cl2O+ 2 161.9634 0.93
166.9216 C5H2Cl3+ 1 166.9217 -0.06
179.9298 C6H3Cl3+ 1 179.9295 1.86
187.9791 C8H6Cl2O+ 2 187.979 0.48
194.9163 C6H2Cl3O+ 1 194.9166 -1.42
196.9327 C6H4Cl3O+ 1 196.9322 2.56
200.0354 C8H9ClN2O2+ 1 200.0347 3.56
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
55.0179 1867.8 99
55.0543 1058.4 56
57.0699 1181.9 63
65.0386 7736.8 413
67.0542 9068.6 484
68.0495 4959.5 265
69.0336 1312 70
69.0699 3426.6 183
70.0653 1324.8 70
71.0491 799 42
72.0444 1353.4 72
73.0285 3512.8 187
79.0543 4198.3 224
81.0334 1050.9 56
81.0699 2208.3 118
82.0648 942.3 50
83.0492 1263.4 67
91.0543 18690.7 999
92.0495 5460.4 291
92.0576 4705.3 251
93.0699 6341.3 338
95.0492 6041.7 322
97.0649 1178.7 63
103.0543 4094.4 218
105.0336 1945.4 103
105.07 17007.6 909
109.0648 5317.8 284
110.0601 1455 77
110.0715 1105.6 59
111.044 1234.2 65
119.0492 8227.5 439
119.0604 1687.1 90
123.0001 994.8 53
125.0154 1122.6 60
130.029 1281.9 68
132.9605 10660.4 569
158.9764 5320.4 284
159.9841 1372.1 73
160.9554 3459.4 184
161.9635 13791 737
166.9216 10914.4 583
179.9298 4862.9 259
187.9791 1384.9 74
194.9163 3735.3 199
196.9327 1569.4 83
200.0354 933.2 49
//
