ACCESSION: MSBNK-Eawag_Additional_Specs-ET200804
RECORD_TITLE: PRZ_M298; LC-ESI-QFT; MS2; CE: 50; 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 3 structure)
COMMENT: INTERNAL_ID 2008
CH$NAME: PRZ_M298
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C11H14Cl3NO2
CH$EXACT_MASS: 297.0090
CH$SMILES: CC(O)CNCCOC1=C(Cl)C=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C11H14Cl3NO2/c1-7(16)6-15-2-3-17-11-9(13)4-8(12)5-10(11)14/h4-5,7,15-16H,2-3,6H2,1H3
CH$LINK: INCHIKEY
CCROUVCATXGAFZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40891611
CH$LINK: PUBCHEM
CID:133052768
AC$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 50 (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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min
AC$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$FOCUSED_ION: BASE_PEAK 215.1641
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0163
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$SPLASH: splash10-00di-9000000000-1cb79d476ed380da8531
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.56
55.0543 C4H7+ 1 55.0542 0.6
56.0495 C3H6N+ 1 56.0495 0.28
57.0573 C3H7N+ 1 57.0573 0.47
57.0699 C4H9+ 1 57.0699 -0.24
58.0652 C3H8N+ 1 58.0651 0.47
59.0491 C3H7O+ 1 59.0491 -0.32
65.0385 C5H5+ 1 65.0386 -0.66
67.0542 C5H7+ 1 67.0542 -0.33
68.0497 C4H6N+ 1 68.0495 3.4
69.0699 C5H9+ 1 69.0699 -0.14
70.0651 C4H8N+ 1 70.0651 -0.33
71.0855 C5H11+ 1 71.0855 -0.44
74.06 C3H8NO+ 1 74.06 0.03
79.0542 C6H7+ 1 79.0542 -0.2
81.0699 C6H9+ 1 81.0699 0.01
83.0492 C5H7O+ 1 83.0491 0.67
83.0855 C6H11+ 1 83.0855 -0.63
84.0808 C5H10N+ 1 84.0808 0.16
85.0285 C4H5O2+ 1 85.0284 0.7
85.0886 C5H11N+ 1 85.0886 -0.01
85.1012 C6H13+ 1 85.1012 -0.04
86.0964 C5H12N+ 1 86.0964 -0.01
91.0543 C7H7+ 1 91.0542 0.36
93.0699 C7H9+ 1 93.0699 0.04
95.0491 C6H7O+ 1 95.0491 -0.51
95.0855 C7H11+ 1 95.0855 -0.44
96.089 C2H12N2O2+ 1 96.0893 -3.91
97.0648 C6H9O+ 1 97.0648 -0.42
97.1012 C7H13+ 1 97.1012 -0.27
102.0915 C5H12NO+ 1 102.0913 1.91
105.0698 C8H9+ 1 105.0699 -0.6
106.0732 C3H10N2O2+ 1 106.0737 -4.79
107.0855 C8H11+ 1 107.0855 0.11
108.0889 C3H12N2O2+ 1 108.0893 -3.65
109.1012 C8H13+ 1 109.1012 0.37
113.096 C7H13O+ 1 113.0961 -0.64
117.0785 C5H11NO2+ 1 117.0784 0.33
119.0856 C9H11+ 1 119.0855 0.71
121.1012 C9H13+ 1 121.1012 -0.01
122.1045 C4H14N2O2+ 1 122.105 -3.65
123.1169 C9H15+ 1 123.1168 0.42
137.0597 C8H9O2+ 2 137.0597 0.3
137.0962 C9H13O+ 1 137.0961 1.13
144.1017 C7H14NO2+ 1 144.1019 -1.76
147.0804 C10H11O+ 2 147.0804 -0.01
148.0759 C9H10NO+ 1 148.0757 1.57
154.0178 C8H7ClO+ 2 154.018 -1.3
158.9763 C7H5Cl2+ 1 158.9763 0.29
159.9842 C7H6Cl2+ 1 159.9841 0.49
161.9634 C6H4Cl2O+ 2 161.9634 0.09
187.9791 C8H6Cl2O+ 2 187.979 0.56
194.9168 C6H2Cl3O+ 1 194.9166 1.24
194.9529 C7H6Cl3+ 1 194.953 -0.13
196.9321 C6H4Cl3O+ 1 196.9322 -0.69
222.9478 C8H6Cl3O+ 1 222.9479 -0.46
280.0056 C11H13Cl3NO+ 1 280.0057 -0.36
301.0141 C9H14Cl3N3O2+ 1 301.0146 -1.8
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
53.0022 5469.8 10
55.0543 9684.3 18
56.0495 147060.3 280
57.0573 11776.6 22
57.0699 17381.8 33
58.0652 6034.2 11
59.0491 8488.6 16
65.0385 1587 3
67.0542 29066.1 55
68.0497 1075.5 2
69.0699 36445.4 69
70.0651 524585.2 999
71.0855 8992.8 17
74.06 2016.9 3
79.0542 10552.4 20
81.0699 21327 40
83.0492 4808.8 9
83.0855 11652.1 22
84.0808 86452.3 164
85.0285 14102.8 26
85.0886 129081.2 245
85.1012 34511 65
86.0964 4583.3 8
91.0543 2514.2 4
93.0699 13020.3 24
95.0491 1969.4 3
95.0855 15431.3 29
96.089 9254.7 17
97.0648 4431.4 8
97.1012 5173.9 9
102.0915 7672.3 14
105.0698 2403.9 4
106.0732 1155.3 2
107.0855 6863.8 13
108.0889 7475.7 14
109.1012 5255.2 10
113.096 22100.3 42
117.0785 2179 4
119.0856 1435.3 2
121.1012 7265.8 13
122.1045 5293.8 10
123.1169 1067.2 2
137.0597 1205.4 2
137.0962 1714.5 3
144.1017 1103.8 2
147.0804 1117.6 2
148.0759 4520.2 8
154.0178 1847.4 3
158.9763 6903.2 13
159.9842 1786.7 3
161.9634 1778 3
187.9791 6804.5 12
194.9168 5230.3 9
194.9529 1405.9 2
196.9321 9247.8 17
222.9478 11936.4 22
280.0056 23861.9 45
301.0141 1074.2 2
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