ACCESSION: MSBNK-Eawag_Additional_Specs-ET220202
RECORD_TITLE: EP_M449; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.7 min
AC$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$SPLASH: splash10-0ikc-1292300000-bb1173cf9fadb8f11d26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.75
72.9955 C2FNO+ 1 72.9958 -4.57
74.0059 C2H4NS+ 1 74.0059 0.25
81.07 C6H9+ 2 81.0699 1.53
82.04 C3H4N3+ 1 82.04 0.6
88.0393 C3H6NO2+ 1 88.0393 0
91.0575 C4H11S+ 1 91.0576 -1.6
95.0856 C7H11+ 2 95.0855 0.96
97.0649 C6H9O+ 3 97.0648 1.34
99.0441 C5H7O2+ 3 99.0441 -0.04
100.0509 ClH9N4+ 2 100.051 -1.65
109.0448 C7H6F+ 2 109.0448 -0.28
109.1014 C8H13+ 2 109.1012 1.63
113.0598 C6H9O2+ 3 113.0597 0.89
119.0856 C9H11+ 2 119.0855 0.42
121.0449 C2H14ClOS+ 2 121.0448 0.34
123.0241 CH12ClO2S+ 3 123.0241 0.1
126.022 C2H8NO3S+ 2 126.0219 0.53
127.1122 C5H18ClN+ 4 127.1122 -0.52
136.1201 C5H16N2O2+ 1 136.1206 -4.18
143.0855 C11H11+ 5 143.0855 -0.11
149.0399 C3H14ClO2S+ 3 149.0398 1.06
170.9667 C7H4ClOS+ 3 170.9666 0.85
183.0028 C4H7ClFN3S+ 3 183.0028 -0.05
185.0061 C8H8ClNS+ 5 185.006 0.01
190.0774 C10H9FN3+ 6 190.0775 -0.68
193.0859 C11H13O3+ 5 193.0859 -0.03
194.0891 C9H19ClS+ 3 194.0891 0.24
218.0725 C5H17ClN3O2S+ 6 218.0725 0.22
219.0367 C5H13ClFN2O2S+ 3 219.0365 0.94
228.04 C14H9FS+ 3 228.0404 -1.45
230.0293 C14H8ClF+ 2 230.0293 0.12
232.0444 C6H14ClFN2O2S+ 3 232.0443 0.3
235.0319 C13H9ClFO+ 4 235.032 -0.42
251.0093 C10H6ClN3O3+ 2 251.0092 0.15
255.0274 C15H8FOS+ 4 255.0274 -0.24
256.0355 C15H9FOS+ 3 256.0353 0.8
257.0167 C16H5N2S+ 4 257.0168 -0.47
257.9989 C13H4ClFN2O+ 6 257.9991 -0.84
258.0243 C15H8ClFO+ 4 258.0242 0.21
259.0325 C16H7N2S+ 4 259.0324 0.28
260.0399 C15H10ClFO+ 4 260.0399 0.25
263.0093 C11H6ClN3O3+ 2 263.0092 0.31
265.0254 C11H8ClN3O3+ 2 265.0249 2.05
272.0543 C12H14ClFN2S+ 2 272.0545 -0.58
289.024 C16H11ClFS+ 3 289.0249 -3.07
291.0042 C15H9ClFOS+ 3 291.0041 0.13
295.1027 C18H17NOS+ 3 295.1025 0.63
296.0653 C16H11FN3S+ 3 296.0652 0.28
298.0694 C17H13FNOS+ 4 298.0696 -0.73
306.0516 C13H11ClN4O3+ 3 306.0514 0.75
317.0206 C17H11ClFOS+ 2 317.0198 2.71
332.0415 C19H9FN2OS+ 2 332.0414 0.21
360.0372 C17H12ClFN3OS+ 4 360.0368 1.1
362.0307 C20H4N5O3+ 3 362.0309 -0.59
362.051 C20H13ClN3S+ 3 362.0513 -0.87
363.0252 C18H13ClFO3S+ 3 363.0252 -0.17
386.0528 C19H14ClFN3OS+ 1 386.0525 0.96
388.0684 C19H16ClFN3OS+ 1 388.0681 0.74
403.0791 C19H17ClFN4OS+ 1 403.079 0.19
404.0632 C19H16ClFN3O2S+ 1 404.063 0.4
432.0588 C20H16ClFN3O3S+ 1 432.0579 1.93
449.084 C20H19ClFN4O3S+ 1 449.0845 -1.1
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
70.04 27815.1 209
72.9955 1247.9 9
74.0059 1828.1 13
81.07 5374.2 40
82.04 1617.8 12
88.0393 3061.7 23
91.0575 1451.7 10
95.0856 2039.6 15
97.0649 1959 14
99.0441 6837.8 51
100.0509 2299.4 17
109.0448 5049 37
109.1014 2023.3 15
113.0598 5338.7 40
119.0856 1733.1 13
121.0449 7097.5 53
123.0241 23990.8 180
126.022 10529.6 79
127.1122 1384.1 10
136.1201 1639.7 12
143.0855 1427.8 10
149.0399 22272.6 167
170.9667 5330.4 40
183.0028 1947.9 14
185.0061 5369.8 40
190.0774 2587.2 19
193.0859 2790.5 20
194.0891 2778.8 20
218.0725 23624.1 177
219.0367 1736 13
228.04 8299.8 62
230.0293 6575.1 49
232.0444 2517.9 18
235.0319 2439 18
251.0093 41669.7 313
255.0274 5654.8 42
256.0355 5143.7 38
257.0167 1998.7 15
257.9989 10016.2 75
258.0243 27150.6 204
259.0325 1864.2 14
260.0399 7590.3 57
263.0093 132812.9 999
265.0254 5470.1 41
272.0543 1720.1 12
289.024 1830.5 13
291.0042 90725.9 682
295.1027 1970.5 14
296.0653 29483.3 221
298.0694 2796.2 21
306.0516 1582.4 11
317.0206 1840.6 13
332.0415 12008.9 90
360.0372 21205.2 159
362.0307 1426.7 10
362.051 8870.1 66
363.0252 6216.8 46
386.0528 18592.6 139
388.0684 29500.3 221
403.0791 21624.6 162
404.0632 91132.8 685
432.0588 25827.3 194
449.084 6347.5 47
//
