ACCESSION: MSBNK-Eawag_Additional_Specs-ET220401
RECORD_TITLE: EP_M467; LC-ESI-QFT; MS2; CE: 15; R=70000; [M+H]+
DATE: 2016.01.07
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 2204
CH$NAME: EP_M467
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C20H20ClFN4O4S
CH$EXACT_MASS: 466.0878
CH$SMILES: N[C@@H](CS[C@@](C(O)N1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C20H20ClFN4O4S/c21-15-4-2-1-3-14(15)17(27)20(31-9-16(23)18(28)29,12-5-7-13(22)8-6-12)19(30)26-11-24-10-25-26/h1-8,10-11,16-17,19,27,30H,9,23H2,(H,28,29)/t16-,17+,19?,20+/m0/s1
CH$LINK: INCHIKEY
FFDPUOKMKYPWSA-UQHKUSSPSA-N
CH$LINK: COMPTOX
DTXSID60891633
CH$LINK: PUBCHEM
CID:134729258
AC$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 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.7 min
AC$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$FOCUSED_ION: BASE_PEAK 362.1629
MS$FOCUSED_ION: PRECURSOR_M/Z 467.0951
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 1.99.7
PK$SPLASH: splash10-001i-1129600000-788347c08c7aff8b8d55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.38
70.0648 C4H8N+ 1 70.0651 -4.36
72.0806 C4H10N+ 1 72.0808 -2.3
86.0962 FH11N4+ 2 86.0962 0.05
88.0391 C3H6NO2+ 1 88.0393 -2.67
97.0644 CH8FN3O+ 2 97.0646 -1.97
101.0592 FH8N3O2+ 2 101.0595 -3.23
109.0447 C7H6F+ 1 109.0448 -0.78
113.0597 C6H9O2+ 2 113.0597 -0.41
116.0703 FH9N4O2+ 2 116.0704 -0.99
120.0039 C4H5FOS+ 3 120.004 -0.46
120.0113 C3H6NO2S+ 3 120.0114 -0.38
121.0443 FH10N2O2S+ 2 121.0442 1.46
123.024 C7H4FO+ 2 123.0241 -0.32
125.0392 C7H6FO+ 2 125.0397 -4.39
129.102 C6H13N2O+ 1 129.1022 -1.78
149.0389 CH10FN2O3S+ 4 149.0391 -1.13
154.9422 ClN4O2S+ 1 154.9425 -1.68
173.1289 C5H20ClN3O+ 3 173.1289 -0.41
196.9811 C7H4ClN3S+ 4 196.9809 0.93
219.1127 C12H15N2O2+ 3 219.1128 -0.48
227.1741 C10H21N5O+ 1 227.1741 0.04
230.0283 C9H9FNO3S+ 5 230.0282 0.57
233.0532 C14H11ClF+ 3 233.0528 1.83
241.0131 C5H7ClFN4O4+ 4 241.0134 -1.32
241.0653 C7H14FN2O4S+ 11 241.0653 0.07
247.0732 C11H16ClO4+ 3 247.0732 0.11
249.127 C13H16FN3O+ 6 249.1272 -0.89
259.0317 C7H13ClFN2O3S+ 6 259.0314 0.98
260.0397 C15H10ClFO+ 6 260.0399 -0.62
261.0463 C13H9ClFN3+ 8 261.0464 -0.09
263.0094 C11H6ClN3O3+ 5 263.0092 0.84
275.0071 C16H4FN2S+ 2 275.0074 -1.1
276.0087 C16H5ClN2O+ 10 276.0085 0.72
279.1696 C13H21N5O2+ 1 279.169 2.41
289.0238 C16H5N2O4+ 4 289.0244 -2.09
291.0042 C12H6ClN3O4+ 4 291.0041 0.09
296.0643 C12H18ClFO3S+ 5 296.0644 -0.08
317.019 C20H10ClS+ 5 317.0186 1.24
324.0583 C16H17ClO3S+ 9 324.0581 0.54
330.0803 C17H14ClFN3O+ 8 330.0804 -0.2
334.0451 C20H13ClNS+ 7 334.0452 -0.28
335.0285 C18H8FN2O2S+ 5 335.0285 0.02
337.1238 C18H21ClFNO2+ 4 337.1239 -0.37
338.1286 C19H19ClN4+ 2 338.1293 -2.15
346.0735 C15H14N4O4S+ 4 346.073 1.25
352.0594 C20H8N4O3+ 3 352.0591 0.79
360.0363 C20H9FN2O2S+ 3 360.0363 0.01
362.0444 C18H7FN4O4+ 2 362.0446 -0.45
362.9826 C18H3ClFN3O3+ 1 362.9841 -4.38
363.0252 C18H13ClFO3S+ 3 363.0252 -0.13
380.0519 C18H16ClFNO3S+ 2 380.0518 0.38
388.0674 C19H16ClFN3OS+ 2 388.0681 -1.95
398.0648 C18H13ClN5O4+ 4 398.0651 -0.65
403.0793 C19H17ClFN4OS+ 1 403.079 0.63
404.0629 C19H16ClFN3O2S+ 1 404.063 -0.37
432.0578 C20H16ClFN3O3S+ 1 432.0579 -0.38
435.1058 C20H21ClFN4O2S+ 1 435.1052 1.36
449.0849 C20H19ClFN4O3S+ 1 449.0845 0.82
467.0942 C20H21ClFN4O4S+ 1 467.0951 -1.94
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
70.04 36822 139
70.0648 2450.2 9
72.0806 3843.4 14
86.0962 11005 41
88.0391 4353.2 16
97.0644 2577.2 9
101.0592 2365.2 8
109.0447 3174.3 12
113.0597 3626.5 13
116.0703 2283.4 8
120.0039 2675.3 10
120.0113 51463.2 195
121.0443 11702.9 44
123.024 3467.9 13
125.0392 3978.5 15
129.102 3166.3 12
149.0389 4793.5 18
154.9422 1805.9 6
173.1289 2101.7 7
196.9811 8414.8 31
219.1127 2321.1 8
227.1741 2071.2 7
230.0283 7525.8 28
233.0532 2346.7 8
241.0131 3287.6 12
241.0653 3064.1 11
247.0732 2596.3 9
249.127 4682.9 17
259.0317 2194.5 8
260.0397 3665.2 13
261.0463 2372.1 9
263.0094 28377.7 107
275.0071 9334.7 35
276.0087 11661.3 44
279.1696 4762.4 18
289.0238 3416 12
291.0042 53663.4 203
296.0643 2447.4 9
317.019 12174.6 46
324.0583 2214.8 8
330.0803 262970.3 999
334.0451 12812.4 48
335.0285 4189.5 15
337.1238 2441.1 9
338.1286 4316.7 16
346.0735 11672.7 44
352.0594 2259.2 8
360.0363 9112.1 34
362.0444 10397 39
362.9826 3998.5 15
363.0252 66240.6 251
380.0519 23286.2 88
388.0674 45881 174
398.0648 2470.5 9
403.0793 50960.9 193
404.0629 85088.9 323
432.0578 42194.7 160
435.1058 2344.9 8
449.0849 117641.5 446
467.0942 54928.5 208
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