ACCESSION: MSBNK-Eawag_Additional_Specs-ET220102
RECORD_TITLE: EP_M346; LC-ESI-QFT; MS2; CE: 40; 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 40 (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$SPLASH: splash10-00dj-7900000000-0fbcef7ba4223e2c8bca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 2 67.0542 1.62
69.07 C5H9+ 2 69.0699 1.71
71.0857 C5H11+ 2 71.0855 1.79
75.0227 CH2FN3+ 2 75.0227 -0.84
79.0542 C6H7+ 2 79.0542 0.23
81.0699 C6H9+ 2 81.0699 0.02
83.0856 C6H11+ 2 83.0855 0.53
85.0285 C4H5O2+ 2 85.0284 1.39
85.0649 C5H9O+ 3 85.0648 0.93
86.0349 C2H4N3O+ 1 86.0349 0.31
91.0543 C7H7+ 2 91.0542 0.31
93.07 C7H9+ 2 93.0699 1.31
95.0491 C6H7O+ 2 95.0491 -0.39
95.0856 C7H11+ 2 95.0855 0.72
97.0649 C6H9O+ 3 97.0648 0.79
98.9842 CH4ClO3+ 1 98.9843 -1.2
101.0598 C5H9O2+ 3 101.0597 0.6
105.07 C8H9+ 2 105.0699 0.78
107.0855 C8H11+ 2 107.0855 -0.37
109.0449 C7H6F+ 1 109.0448 1.33
109.1012 C8H13+ 2 109.1012 0.37
111.0441 C6H7O2+ 3 111.0441 0.2
113.0152 C6H6Cl+ 2 113.0153 -0.23
113.0597 C6H9O2+ 3 113.0597 -0.39
119.0856 C9H11+ 2 119.0855 0.99
121.0448 C8H6F+ 1 121.0448 0.13
123.024 C7H4FO+ 2 123.0241 -0.23
126.022 C5H3FN2O+ 1 126.0224 -3.41
129.0448 C8H5N2+ 1 129.0447 0.89
131.0857 C10H11+ 2 131.0855 0.95
133.1011 C10H13+ 2 133.1012 -0.33
135.0806 C9H11O+ 3 135.0804 0.98
135.1167 C5H14FN3+ 1 135.1166 0.82
137.0598 C8H9O2+ 3 137.0597 0.57
137.0961 C9H13O+ 2 137.0961 0.17
138.9945 C7H4ClO+ 3 138.9945 -0.36
139.0393 C4H10ClNO2+ 1 139.0395 -1.14
139.0756 C5H14ClNO+ 3 139.0758 -1.75
141.0102 C7H6ClO+ 3 141.0102 0.08
145.1008 C6H12FN3+ 2 145.101 -0.92
149.0963 C10H13O+ 2 149.0961 1.67
163.0754 C10H11O2+ 3 163.0754 0.41
196.0679 C14H9F+ 1 196.0683 -1.91
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
67.0543 2723.1 5
69.07 6394.9 13
71.0857 2079.3 4
75.0227 1659.3 3
79.0542 2101.4 4
81.0699 6467.4 14
83.0856 2117.4 4
85.0285 1992.7 4
85.0649 1228.2 2
86.0349 35529.6 77
91.0543 7180.9 15
93.07 8602.6 18
95.0491 1584.9 3
95.0856 8659.1 18
97.0649 2759 6
98.9842 457834 999
101.0598 1755.4 3
105.07 4834.1 10
107.0855 4916.1 10
109.0449 1489 3
109.1012 6848.1 14
111.0441 1823.9 3
113.0152 1732.5 3
113.0597 2251.4 4
119.0856 6098.4 13
121.0448 402499.9 878
123.024 99084.3 216
126.022 6544.1 14
129.0448 7482.8 16
131.0857 2250 4
133.1011 4867.3 10
135.0806 8901.7 19
135.1167 2217.4 4
137.0598 4421.7 9
137.0961 2067.7 4
138.9945 7241.3 15
139.0393 1280.2 2
139.0756 1942.5 4
141.0102 32837.2 71
145.1008 1322.2 2
149.0963 1460 3
163.0754 1260.7 2
196.0679 1511.4 3
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