ACCESSION: MSBNK-Eawag_Additional_Specs-ET220103
RECORD_TITLE: EP_M346; 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 2201
CH$NAME: EP_M346
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H13ClFN3O2
CH$EXACT_MASS: 345.0680
CH$SMILES: OC1=NN(C[C@]2(O[C@H]2C2=CC=CC=C2Cl)C2=CC=C(F)C=C2)C=N1
CH$IUPAC: InChI=1S/C17H13ClFN3O2/c18-14-4-2-1-3-13(14)15-17(24-15,9-22-10-20-16(23)21-22)11-5-7-12(19)8-6-11/h1-8,10,15H,9H2,(H,21,23)/t15-,17-/m0/s1
CH$LINK: INCHIKEY
ZSDOCYUTMYKRND-RDJZCZTQSA-N
CH$LINK: COMPTOX
DTXSID80891630
CH$LINK: PUBCHEM
CID:134785317
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min
AC$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$FOCUSED_ION: BASE_PEAK 387.18
MS$FOCUSED_ION: PRECURSOR_M/Z 346.0753
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$SPLASH: splash10-006t-9800000000-6cf72ba4430e1effa10c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0183 ClH6N+ 1 55.0183 -0.55
67.0543 C5H7+ 2 67.0542 1.17
69.07 C5H9+ 2 69.0699 1.38
75.023 C6H3+ 2 75.0229 0.36
79.0544 C6H7+ 2 79.0542 1.58
81.0699 C6H9+ 2 81.0699 0.78
83.0493 C5H7O+ 3 83.0491 1.36
83.0855 C6H11+ 2 83.0855 -0.3
85.0285 C4H5O2+ 2 85.0284 0.76
86.0349 C2H4N3O+ 1 86.0349 0.31
91.0543 C7H7+ 2 91.0542 0.48
93.0699 C7H9+ 2 93.0699 0.66
95.0493 C6H7O+ 3 95.0491 1.45
95.0855 C7H11+ 2 95.0855 0.08
96.089 C2H12N2O2+ 1 96.0893 -3.19
97.0649 C6H9O+ 3 97.0648 0.79
97.1011 C7H13+ 2 97.1012 -1.02
98.9842 CH4ClO3+ 1 98.9843 -1.2
101.0385 C8H5+ 2 101.0386 -0.8
101.06 C2H12ClNO+ 3 101.0602 -2.18
105.07 C8H9+ 2 105.0699 1.22
107.0856 C8H11+ 2 107.0855 0.77
108.0115 C5HFN2+ 1 108.0118 -3.11
109.0449 C7H6F+ 1 109.0448 0.91
109.1013 C8H13+ 2 109.1012 0.72
111.0442 C6H7O2+ 3 111.0441 0.89
111.0805 C7H11O+ 3 111.0804 0.81
113.0153 C6H6Cl+ 2 113.0153 -0.03
113.0397 C6H6FO+ 2 113.0397 0.26
113.0598 C6H9O2+ 3 113.0597 0.76
119.049 C3H6FN3O+ 2 119.0489 0.5
119.0856 C9H11+ 2 119.0855 0.87
121.0448 C8H6F+ 1 121.0448 0.06
123.024 C7H4FO+ 2 123.0241 -0.17
123.0352 C6H4FN2+ 1 123.0353 -0.94
126.0221 C5H3FN2O+ 1 126.0224 -2.32
129.0448 C8H5N2+ 1 129.0447 0.41
131.0858 C10H11+ 2 131.0855 1.76
133.1012 C10H13+ 2 133.1012 0.47
135.0804 C9H11O+ 3 135.0804 -0.03
135.1169 C5H14FN3+ 1 135.1166 1.83
137.0598 C8H9O2+ 3 137.0597 1.02
138.9945 C7H4ClO+ 3 138.9945 -0.47
139.0389 C4H10ClNO2+ 1 139.0395 -3.99
141.0101 C7H6ClO+ 3 141.0102 -0.25
147.1166 C6H14FN3+ 1 147.1166 -0.36
158.097 C8H13FNO+ 2 158.0976 -3.4
174.9924 C8H2ClN3+ 1 174.9932 -4.7
196.0678 C14H9F+ 1 196.0683 -2.38
215.9858 C8H4ClFNO3+ 1 215.9858 0.02
231.9812 C14HClN2+ 1 231.9823 -4.63
244.0191 C16H3FNO+ 2 244.0193 -1
247.0662 C16H8FN2+ 1 247.0666 -1.51
249.9908 C12HClN5+ 1 249.9915 -2.71
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
55.0183 1003.4 1
67.0543 9109.1 17
69.07 4774.5 8
75.023 2176.5 4
79.0544 6154.6 11
81.0699 8794.7 16
83.0493 1342.6 2
83.0855 2703.4 5
85.0285 1661.1 3
86.0349 29507.7 55
91.0543 17242.4 32
93.0699 7633.6 14
95.0493 6244.1 11
95.0855 10058.3 18
96.089 1883.2 3
97.0649 2002.6 3
97.1011 1308.1 2
98.9842 530385.5 999
101.0385 1714.7 3
101.06 1072.4 2
105.07 6610.6 12
107.0856 6841.9 12
108.0115 1037.1 1
109.0449 1506.3 2
109.1013 6084.5 11
111.0442 1762.5 3
111.0805 1490.8 2
113.0153 8080.8 15
113.0397 5403.6 10
113.0598 2164 4
119.049 9355.7 17
119.0856 8226.7 15
121.0448 384163.2 723
123.024 79226 149
123.0352 11587.9 21
126.0221 2756.3 5
129.0448 26616.9 50
131.0858 2348 4
133.1012 4295.5 8
135.0804 16047.4 30
135.1169 2302.4 4
137.0598 2214.8 4
138.9945 6752.6 12
139.0389 2026.4 3
141.0101 21328.5 40
147.1166 1215.8 2
158.097 1267.5 2
174.9924 1367.7 2
196.0678 1146.7 2
215.9858 1535.1 2
231.9812 1287.8 2
244.0191 1309 2
247.0662 1337.2 2
249.9908 1514.3 2
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