ACCESSION: MSBNK-Eawag_Additional_Specs-ET220204
RECORD_TITLE: EP_M449; LC-ESI-QFT; MS2; CE: 60; 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 2202
CH$NAME: EP_M449
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C20H18ClFN4O3S
CH$EXACT_MASS: 448.0772
CH$SMILES: N[C@@H](CS[C@@](CN1C=NC=N1)(C(=O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C20H18ClFN4O3S/c21-16-4-2-1-3-15(16)18(27)20(10-26-12-24-11-25-26,30-9-17(23)19(28)29)13-5-7-14(22)8-6-13/h1-8,11-12,17H,9-10,23H2,(H,28,29)/t17-,20+/m0/s1
CH$LINK: INCHIKEY
TZYAOSFLCQVQJN-FXAWDEMLSA-N
CH$LINK: COMPTOX
DTXSID40891631
CH$LINK: PUBCHEM
CID:134769365
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 13.7 min
AC$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$FOCUSED_ION: BASE_PEAK 158.154
MS$FOCUSED_ION: PRECURSOR_M/Z 449.0845
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$SPLASH: splash10-00e9-2970000000-d6bfac671a13b8493c96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0183 ClH6N+ 1 55.0183 0.35
57.07 C4H9+ 1 57.0699 1.72
67.0544 C5H7+ 2 67.0542 1.96
69.07 C5H9+ 1 69.0699 2.26
70.04 C2H4N3+ 1 70.04 0.75
75.0228 CH2FN3+ 2 75.0227 0.99
79.0541 CH6FN3+ 2 79.054 1.12
81.0699 C6H9+ 2 81.0699 0.31
82.0401 C3H4N3+ 1 82.04 1.81
83.0478 C3H5N3+ 1 83.0478 -0.39
83.0855 C6H11+ 2 83.0855 -0.66
86.0963 FH11N4+ 2 86.0962 0.79
88.0394 C3H6NO2+ 2 88.0393 0.7
91.0543 C7H7+ 2 91.0542 0.57
91.0572 C4H11S+ 1 91.0576 -4.2
93.07 C7H9+ 2 93.0699 0.99
95.0856 C7H11+ 2 95.0855 0.64
97.1013 C7H13+ 2 97.1012 1.1
99.0441 C5H7O2+ 3 99.0441 0.73
100.0506 C3H6N3O+ 2 100.0505 0.85
105.07 C8H9+ 2 105.0699 1.07
107.0856 C8H11+ 2 107.0855 0.63
108.0114 C2H6NO2S+ 2 108.0114 0.44
109.0449 CH14ClOS+ 2 109.0448 0.65
109.0648 C7H9O+ 3 109.0648 -0.19
113.0397 C6H6FO+ 3 113.0397 0.13
113.0596 C6H9O2+ 3 113.0597 -0.66
121.0448 C8H6F+ 2 121.0448 0.13
123.0241 C7H4FO+ 3 123.0241 0.08
123.035 C3H9NO2S+ 3 123.0349 1.49
125.0152 C7H6Cl+ 2 125.0153 -0.14
126.0221 C2H8NO3S+ 2 126.0219 0.9
129.045 C8H5N2+ 2 129.0447 1.83
131.0854 C5H10FN3+ 3 131.0853 0.61
133.1017 C10H13+ 2 133.1012 3.8
134.0185 C8H6S+ 2 134.0185 0.12
136.0556 C8H7FN+ 4 136.0557 -0.49
141.9609 C6ClFO+ 1 141.9616 -4.92
142.9717 C6H4ClS+ 2 142.9717 0.47
149.0398 C3H14ClO2S+ 4 149.0398 0.24
156.9875 C7H6ClS+ 2 156.9873 1.14
166.9715 C3H3ClFN3S+ 3 166.9715 0.27
167.0557 C6H7N4O2+ 1 167.0564 -3.7
167.9796 C8H5ClS+ 3 167.9795 0.63
168.9873 C8H6ClS+ 3 168.9873 -0.01
170.9666 C7H4ClOS+ 3 170.9666 0.22
183.0605 C7H16ClOS+ 4 183.0605 0.17
184.0683 C7H17ClOS+ 4 184.0683 -0.01
190.932 C4ClN2O3S+ 1 190.9313 3.66
194.053 C8H15ClOS+ 4 194.0527 1.85
194.9668 C9H4ClOS+ 4 194.9666 1.11
196.0682 C3H16ClFN3OS+ 4 196.0681 0.25
197.0761 C14H10F+ 4 197.0761 -0.21
215.0327 C10H5N3O3+ 3 215.0325 0.76
217.0216 C13H7ClF+ 2 217.0215 0.39
218.0291 C13H8ClF+ 3 218.0293 -0.79
219.0371 C13H9ClF+ 3 219.0371 -0.36
223.0554 C9H16ClO2S+ 5 223.0554 0.01
226.024 C14H7FS+ 2 226.0247 -3.03
227.0323 C14H8FS+ 3 227.0325 -0.79
228.0402 C14H9FS+ 3 228.0404 -0.65
230.0293 C14H8ClF+ 2 230.0293 0.18
232.0449 C14H10ClF+ 3 232.045 -0.15
236.0746 C9H17ClN2OS+ 6 236.0745 0.55
236.0859 C8H17ClN4S+ 7 236.0857 0.67
250.0016 C10H5ClN3O3+ 2 250.0014 0.92
251.0093 C10H6ClN3O3+ 2 251.0092 0.27
253.0477 C16H10FS+ 3 253.0482 -1.88
254.0563 C10H11ClN4O2+ 3 254.0565 -0.89
255.0279 C12H11ClFNS+ 3 255.0279 -0.17
256.0351 C15H9FOS+ 5 256.0353 -0.75
257.0165 C15H7ClFO+ 4 257.0164 0.37
258.0242 C15H8ClFO+ 4 258.0242 0.09
262.0766 C12H16ClFO3+ 5 262.0767 -0.11
263.0093 C11H6ClN3O3+ 2 263.0092 0.31
263.0853 C16H10FN3+ 6 263.0853 -0.25
291.0042 C15H9ClFOS+ 2 291.0041 0.45
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
55.0183 2396.6 35
57.07 1143.7 16
67.0544 5247.2 77
69.07 1891 27
70.04 31918.1 469
75.0228 1330.9 19
79.0541 1770.8 26
81.0699 6755.3 99
82.0401 10551.7 155
83.0478 2512.3 36
83.0855 1593.3 23
86.0963 1666.7 24
88.0394 8918.9 131
91.0543 7504.2 110
91.0572 2411.7 35
93.07 5134.2 75
95.0856 7694.6 113
97.1013 2060.7 30
99.0441 2750.5 40
100.0506 2989.3 43
105.07 5753.1 84
107.0856 1558.8 22
108.0114 1933.3 28
109.0449 16524.3 243
109.0648 1824.7 26
113.0397 5147.7 75
113.0596 1516.2 22
121.0448 35571.3 523
123.0241 53713.1 790
123.035 8971 132
125.0152 1815.9 26
126.0221 10932.1 160
129.045 3096.5 45
131.0854 1449.9 21
133.1017 1297.4 19
134.0185 2675.1 39
136.0556 2852.4 41
141.9609 1463.9 21
142.9717 3092.9 45
149.0398 17271.1 254
156.9875 2924.2 43
166.9715 2181.3 32
167.0557 1379.2 20
167.9796 1207.2 17
168.9873 2702.6 39
170.9666 27150.2 399
183.0605 67891.4 999
184.0683 8494.3 124
190.932 1207.1 17
194.053 2929.3 43
194.9668 1834.7 26
196.0682 7340.5 108
197.0761 11198.8 164
215.0327 8863.9 130
217.0216 7036.1 103
218.0291 5021.3 73
219.0371 7320.9 107
223.0554 16510.3 242
226.024 10357.4 152
227.0323 15181 223
228.0402 45857.4 674
230.0293 55501 816
232.0449 2408.7 35
236.0746 1847.2 27
236.0859 1184.9 17
250.0016 1486 21
251.0093 28210.7 415
253.0477 1809.2 26
254.0563 1415.1 20
255.0279 9020.7 132
256.0351 1874.6 27
257.0165 1488.9 21
258.0242 2861.9 42
262.0766 1416.8 20
263.0093 24531.9 360
263.0853 2581.7 37
291.0042 7348.4 108
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