ACCESSION: MSBNK-Eawag_Additional_Specs-ET220301
RECORD_TITLE: EP_M451; LC-ESI-QFT; MS2; CE: 20; 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 2b)
COMMENT: INTERNAL_ID 2203
CH$NAME: EP_M451
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C20H20ClFN4O3S
CH$EXACT_MASS: 450.0929
CH$SMILES: N[C@@H](CS[C@@](CN1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C20H20ClFN4O3S/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/h1-8,11-12,17-18,27H,9-10,23H2,(H,28,29)/t17-,18+,20+/m0/s1
CH$LINK: INCHIKEY
HPPQENYNPCPJDE-NLWGTHIKSA-N
CH$LINK: COMPTOX
DTXSID00891632
CH$LINK: PUBCHEM
CID:134736102
AC$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 20 (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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$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$FOCUSED_ION: BASE_PEAK 219.0474
MS$FOCUSED_ION: PRECURSOR_M/Z 451.1001
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$SPLASH: splash10-03di-0149100000-7f7da43aceffe088dbf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0031 H2NO3+ 1 64.0029 3.53
65.1448 FH18N2+ 1 65.1449 -0.79
70.04 C2H4N3+ 1 70.04 1.07
70.065 C4H8N+ 1 70.0651 -2.38
74.0059 C2H4NS+ 1 74.0059 -0.26
77.0872 H15NOS+ 1 77.0869 4.56
86.0964 C5H12N+ 2 86.0964 -0.47
88.0393 C3H6NO2+ 1 88.0393 -0.6
120.0114 C3H6NO2S+ 3 120.0114 -0.12
121.0447 C8H6F+ 3 121.0448 -0.82
122.0268 C3H8NO2S+ 1 122.027 -1.56
132.0114 C4H6NO2S+ 3 132.0114 0.52
134.0271 C4H8NO2S+ 3 134.027 0.4
138.9945 C7H4ClO+ 3 138.9945 -0.47
149.0399 C3H14ClO2S+ 3 149.0398 0.86
165.0101 C9H6ClO+ 4 165.0102 -0.52
208.0771 C5H19ClNO3S+ 6 208.0769 0.92
219.0371 C13H9ClF+ 2 219.0371 0.06
225.0706 C4H17ClFN3O2S+ 8 225.0709 -0.98
225.0956 C9H18FO3S+ 5 225.0955 0.34
226.0785 C4H18ClFN3O2S+ 8 226.0787 -0.7
233.0525 C14H11ClF+ 3 233.0528 -1.13
240.0404 C12H6N3O3+ 3 240.0404 0.1
243.0372 C15H9ClF+ 3 243.0371 0.22
245.0526 C15H11ClF+ 3 245.0528 -0.75
259.0559 C15H11ClFN+ 6 259.0559 0.03
260.0638 C15H12ClFN+ 6 260.0637 0.46
261.0478 C15H11ClFO+ 4 261.0477 0.32
263.0093 C11H6ClN3O3+ 2 263.0092 0.2
275.0093 C12H6ClN3O3+ 2 275.0092 0.19
277.025 C12H8ClN3O3+ 2 277.0249 0.32
282.0745 C17H13FNS+ 2 282.0747 -0.75
284.0634 C14H17ClO2S+ 6 284.0632 0.6
293.0197 C15H11ClFOS+ 3 293.0198 -0.38
312.0699 C17H12ClFN3+ 7 312.0698 0.09
314.0854 C17H14ClFN3+ 7 314.0855 -0.19
318.0517 C14H11ClN4O3+ 3 318.0514 0.86
328.0802 C18H15FNO2S+ 4 328.0802 -0.06
329.0893 C15H19ClFN2OS+ 2 329.0885 2.31
330.0804 C17H14ClFN3O+ 5 330.0804 0.09
336.0626 C17H16ClFNOS+ 3 336.062 1.78
362.0525 C17H14ClFN3OS+ 4 362.0525 0.1
364.0569 C18H16ClFNO2S+ 2 364.0569 0.12
365.041 C18H15ClFO3S+ 2 365.0409 0.27
367.0449 C17H15ClFNO3S+ 2 367.044 2.61
382.0678 C18H18ClFNO3S+ 2 382.0674 0.82
388.0686 C19H16ClFN3OS+ 1 388.0681 1.29
433.0898 C20H19ClFN4O2S+ 1 433.0896 0.62
451.1005 C20H21ClFN4O3S+ 1 451.1001 0.75
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
64.0031 1279.2 2
65.1448 1227.7 1
70.04 11062.7 17
70.065 1770.5 2
74.0059 2716.1 4
77.0872 1355.8 2
86.0964 2880 4
88.0393 2333.8 3
120.0114 15395.9 24
121.0447 6396.9 10
122.0268 7330.3 11
132.0114 9405.5 14
134.0271 1792.1 2
138.9945 1354.4 2
149.0399 111680.5 177
165.0101 2916.8 4
208.0771 1440.7 2
219.0371 56313.2 89
225.0706 3399.5 5
225.0956 1452 2
226.0785 2457.1 3
233.0525 2829.5 4
240.0404 9857.1 15
243.0372 238524 378
245.0526 27464.2 43
259.0559 8875.5 14
260.0638 15399.2 24
261.0478 181024.5 287
263.0093 2471.7 3
275.0093 118168.1 187
277.025 55264.3 87
282.0745 1821.2 2
284.0634 1582 2
293.0197 5223.7 8
312.0699 169314.2 268
314.0854 94262.4 149
318.0517 7922 12
328.0802 7245.9 11
329.0893 1981.9 3
330.0804 400055.9 634
336.0626 6003.2 9
362.0525 3450.4 5
364.0569 629792.3 999
365.041 2457.4 3
367.0449 1643 2
382.0678 19595.6 31
388.0686 1620.5 2
433.0898 55691.4 88
451.1005 119621.2 189
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