ACCESSION: MSBNK-Eawag_Additional_Specs-ET200805
RECORD_TITLE: PRZ_M298; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min
AC$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$SPLASH: splash10-00di-9000000000-d8f8f9f92c5141ee9403
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 0.91
55.0179 C3H3O+ 1 55.0178 0.82
55.0542 C4H7+ 1 55.0542 -0.3
56.0495 C3H6N+ 1 56.0495 0.21
57.0573 C3H7N+ 1 57.0573 -0.4
57.0699 C4H9+ 1 57.0699 -0.04
58.0651 C3H8N+ 1 58.0651 -0.31
59.0492 C3H7O+ 1 59.0491 0.32
60.0808 C3H10N+ 1 60.0808 0.33
65.0385 C5H5+ 1 65.0386 -0.89
67.0542 C5H7+ 1 67.0542 0.01
69.0333 C4H5O+ 1 69.0335 -2.57
69.0698 C5H9+ 1 69.0699 -0.47
70.0651 C4H8N+ 1 70.0651 -0.44
71.0855 C5H11+ 1 71.0855 -0.98
73.0644 C4H9O+ 1 73.0648 -4.89
79.0542 C6H7+ 1 79.0542 -0.11
81.0699 C6H9+ 1 81.0699 0.19
83.0492 C5H7O+ 1 83.0491 0.39
83.0856 C6H11+ 1 83.0855 1.02
84.0808 C5H10N+ 1 84.0808 0.07
85.0284 C4H5O2+ 1 85.0284 -0.2
85.0886 C5H11N+ 1 85.0886 -0.46
85.1012 C6H13+ 1 85.1012 -0.04
86.0965 C5H12N+ 1 86.0964 0.79
87.0441 C4H7O2+ 1 87.0441 0.16
91.0542 C7H7+ 1 91.0542 -0.14
92.0576 C2H8N2O2+ 1 92.058 -4.67
93.0698 C7H9+ 1 93.0699 -1.36
95.0491 C6H7O+ 1 95.0491 -0.03
95.0855 C7H11+ 1 95.0855 -0.36
105.0699 C8H9+ 1 105.0699 0.06
106.0733 C3H10N2O2+ 1 106.0737 -3.35
108.0888 C3H12N2O2+ 1 108.0893 -4.64
109.0647 C7H9O+ 1 109.0648 -1.02
109.1013 C8H13+ 1 109.1012 1.49
113.0961 C7H13O+ 1 113.0961 -0.3
117.0696 C9H9+ 1 117.0699 -2.47
119.073 C8H9N+ 1 119.073 0.8
120.0808 C8H10N+ 1 120.0808 0.37
125.0151 C7H6Cl+ 1 125.0153 -1.3
131.0853 C10H11+ 1 131.0855 -1.68
132.9606 C5H3Cl2+ 1 132.9606 -0.54
133.1012 C10H13+ 1 133.1012 0.06
158.9762 C7H5Cl2+ 1 158.9763 -0.38
160.9553 C6H3Cl2O+ 2 160.9555 -1.73
161.9635 C6H4Cl2O+ 2 161.9634 1.03
166.9217 C5H2Cl3+ 1 166.9217 0.31
179.9294 C6H3Cl3+ 1 179.9295 -0.42
187.9789 C8H6Cl2O+ 2 187.979 -0.66
194.9167 C6H2Cl3O+ 1 194.9166 0.69
196.9321 C6H4Cl3O+ 1 196.9322 -0.85
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0022 7337.2 17
53.0386 1160.7 2
55.0179 1199.9 2
55.0542 15494.7 37
56.0495 175516 428
57.0573 12363.5 30
57.0699 15339.9 37
58.0651 6629.4 16
59.0492 9517.1 23
60.0808 984.9 2
65.0385 1788 4
67.0542 26925.8 65
69.0333 1190.1 2
69.0698 17300 42
70.0651 409541.2 999
71.0855 2039.6 4
73.0644 990.5 2
79.0542 13769.4 33
81.0699 18680.7 45
83.0492 2690.6 6
83.0856 3896.6 9
84.0808 21314.7 51
85.0284 9575.7 23
85.0886 15260.3 37
85.1012 6518.6 15
86.0965 2015.9 4
87.0441 1762.5 4
91.0542 10537.6 25
92.0576 5299.5 12
93.0698 9214.8 22
95.0491 6432 15
95.0855 9004.8 21
105.0699 4324.7 10
106.0733 1823.5 4
108.0888 2049.3 4
109.0647 1331.5 3
109.1013 1008.2 2
113.0961 1580.1 3
117.0696 1417.5 3
119.073 1163.1 2
120.0808 1082.9 2
125.0151 4344.8 10
131.0853 1379.8 3
132.9606 6265.6 15
133.1012 1310.2 3
158.9762 5825.4 14
160.9553 1287.7 3
161.9635 11282.1 27
166.9217 6580.2 16
179.9294 4011 9
187.9789 6271.2 15
194.9167 5598.6 13
196.9321 4833 11
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