ACCESSION: MSBNK-Eawag_Additional_Specs-ET220101
RECORD_TITLE: EP_M346; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-00dj-4900000000-a7da58e87da77e9fe339
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0544 C5H7+ 2 67.0542 1.96
69.0699 C5H9+ 2 69.0699 0.16
76.0395 C2H6NO2+ 1 76.0393 1.93
81.0699 C6H9+ 2 81.0699 0.68
83.0855 C6H11+ 2 83.0855 -0.02
86.0349 C2H4N3O+ 1 86.0349 0.49
87.0442 C4H7O2+ 2 87.0441 1.2
91.0542 C7H7+ 2 91.0542 0.23
93.0699 C7H9+ 2 93.0699 -0.08
95.0856 C7H11+ 2 95.0855 0.64
97.0648 C6H9O+ 2 97.0648 -0.15
98.9842 CH4ClO3+ 1 98.9843 -1.27
107.0856 C8H11+ 2 107.0855 0.42
109.1013 C8H13+ 2 109.1012 1.07
111.0443 C6H7O2+ 3 111.0441 2.6
111.0803 C2H10FN3O+ 2 111.0802 0.76
113.0599 C6H9O2+ 3 113.0597 1.5
119.0856 C9H11+ 2 119.0855 0.67
121.0448 C8H6F+ 1 121.0448 0.25
123.024 C7H4FO+ 2 123.0241 -0.17
125.0598 C7H9O2+ 3 125.0597 1
125.0959 C3H12FN3O+ 2 125.0959 0.27
126.022 C5H3FN2O+ 1 126.0224 -3.11
129.0448 C8H5N2+ 1 129.0447 0.3
133.1012 C10H13+ 2 133.1012 0.47
135.117 C5H14FN3+ 1 135.1166 2.51
137.0597 C8H9O2+ 3 137.0597 -0.32
137.0961 C9H13O+ 2 137.0961 0.28
138.9946 C7H4ClO+ 2 138.9945 0.85
139.1119 C4H14FN3O+ 1 139.1115 2.91
141.0102 C7H6ClO+ 2 141.0102 0.19
149.0962 C10H13O+ 2 149.0961 0.54
153.091 C9H13O2+ 2 153.091 -0.32
159.1166 C7H14FN3+ 1 159.1166 -0.31
165.091 C10H13O2+ 2 165.091 -0.12
176.9963 C7FN3O2+ 2 176.9969 -3.62
185.0914 C3H12FN5O3+ 3 185.0919 -2.4
251.0003 C17HNO2+ 2 251.0002 0.6
252.9972 C14H3ClFN2+ 1 252.9963 3.59
272.0477 C15H11ClNO2+ 1 272.0473 1.41
346.0756 C17H14ClFN3O2+ 1 346.0753 0.71
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
67.0544 2800.5 6
69.0699 2663.4 6
76.0395 1393.3 3
81.0699 2302.3 5
83.0855 2416.5 5
86.0349 27772 68
87.0442 1188.6 2
91.0542 2080.9 5
93.0699 2360.8 5
95.0856 6122.4 15
97.0648 2782.6 6
98.9842 322012.7 793
107.0856 2603.4 6
109.1013 4766.3 11
111.0443 1926.1 4
111.0803 2632.8 6
113.0599 2213.8 5
119.0856 2279 5
121.0448 405155.9 999
123.024 110298.5 271
125.0598 1405.4 3
125.0959 1713.9 4
126.022 7760.2 19
129.0448 2748.4 6
133.1012 1835.9 4
135.117 4467.1 11
137.0597 2468 6
137.0961 2081.8 5
138.9946 8061.6 19
139.1119 1207.5 2
141.0102 51206.7 126
149.0962 1762.2 4
153.091 1608.2 3
159.1166 1748.4 4
165.091 1692.5 4
174.9922 99007.57031 244
176.9963 2044.8 5
185.0914 1165 2
251.0003 6584.3 16
252.9972 19212.1 47
272.0477 1526.2 3
346.0756 10250.1 25
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