ACCESSION: MSBNK-Eawag_Additional_Specs-ET220104
RECORD_TITLE: EP_M346; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min
AC$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$SPLASH: splash10-0002-9700000000-2d9b7bf97c5caa944dae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0182 ClH6N+ 1 55.0183 -1.52
65.0387 C5H5+ 1 65.0386 1.93
67.0543 C5H7+ 2 67.0542 1.62
69.07 C5H9+ 2 69.0699 1.16
73.0648 C4H9O+ 1 73.0648 -0.51
74.015 CHFN3+ 2 74.0149 1.15
75.0229 C6H3+ 2 75.0229 0.15
77.0386 C6H5+ 2 77.0386 0.31
79.0543 C6H7+ 2 79.0542 1.29
81.0698 C6H9+ 2 81.0699 -0.54
83.0492 C5H7O+ 2 83.0491 0.72
85.0283 C4H5O2+ 1 85.0284 -0.86
86.0349 C2H4N3O+ 1 86.0349 0.66
91.0542 C7H7+ 2 91.0542 -0.02
93.0698 C7H9+ 2 93.0699 -0.65
95.0289 C6H4F+ 1 95.0292 -2.75
95.0492 C6H7O+ 3 95.0491 0.73
95.0855 C7H11+ 2 95.0855 0
98.9842 CH4ClO3+ 1 98.9843 -1.2
101.0386 C8H5+ 2 101.0386 0.56
102.0217 C6H2N2+ 1 102.0212 4.02
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0699 C8H9+ 2 105.0699 0.27
107.0855 C8H11+ 2 107.0855 0.13
109.045 C7H6F+ 1 109.0448 2.24
109.0648 C7H9O+ 3 109.0648 0.02
109.1012 C8H13+ 2 109.1012 -0.12
111.0439 CH6FN3O2+ 2 111.0439 0.83
113.0153 C6H6Cl+ 2 113.0153 0.71
113.0397 C6H6FO+ 2 113.0397 -0.14
117.07 C9H9+ 2 117.0699 0.75
119.0492 C8H7O+ 3 119.0491 0.42
119.0855 C9H11+ 2 119.0855 0.1
121.0448 C8H6F+ 1 121.0448 0.13
123.024 C7H4FO+ 2 123.0241 -0.17
123.0352 C6H4FN2+ 1 123.0353 -0.69
129.0447 C8H5N2+ 1 129.0447 0.18
131.0856 C10H11+ 2 131.0855 0.6
133.1013 C10H13+ 2 133.1012 1.16
135.0804 C9H11O+ 3 135.0804 -0.15
136.0841 C4H12N2O3+ 1 136.0842 -1.31
137.0964 C9H13O+ 2 137.0961 2.51
138.9948 C7H4ClO+ 2 138.9945 1.84
139.0056 C6H4ClN2+ 2 139.0058 -1.26
141.0102 C7H6ClO+ 2 141.0102 0.51
162.068 C7H13ClNO+ 3 162.068 -0.07
163.1122 C6H14FN3O+ 1 163.1115 3.92
196.069 C14H9F+ 1 196.0683 3.69
231.9802 C11H3ClNO3+ 2 231.9796 2.58
249.9912 C17NO2+ 1 249.9924 -4.54
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
55.0182 1627.6 3
65.0387 1120.5 2
67.0543 12320 26
69.07 5773.9 12
73.0648 1045.9 2
74.015 1238.9 2
75.0229 16572.9 35
77.0386 5545.5 11
79.0543 12111.5 25
81.0698 10108.5 21
83.0492 1273.3 2
85.0283 1209.9 2
86.0349 33430.1 70
91.0542 32498.7 68
93.0698 8004.8 16
95.0289 1183.9 2
95.0492 15151 32
95.0855 5606 11
98.9842 471217.3 999
101.0386 13037 27
102.0217 1095.9 2
105.0447 6167.8 13
105.0699 7486.4 15
107.0855 7083.5 15
109.045 1243.9 2
109.0648 2042 4
109.1012 1470.7 3
111.0439 2811.3 5
113.0153 7111.2 15
113.0397 15153.4 32
117.07 1435.8 3
119.0492 30900.6 65
119.0855 4508.3 9
121.0448 218634.3 463
123.024 40219.9 85
123.0352 32825.4 69
129.0447 91948.8 194
131.0856 1201.8 2
133.1013 1274.7 2
135.0804 18190.3 38
136.0841 2386.2 5
137.0964 1567 3
138.9948 2724.9 5
139.0056 1647.6 3
141.0102 4818 10
162.068 1067.9 2
163.1122 1317.4 2
196.069 1126.5 2
231.9802 1511.6 3
249.9912 1652 3
//
