ACCESSION: MSBNK-Eawag_Additional_Specs-ET220303
RECORD_TITLE: EP_M451; LC-ESI-QFT; MS2; CE: 40; 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 40 (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$SPLASH: splash10-0007-0690000000-c00d7c9b662c7689f0a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.86
70.0652 C4H8N+ 1 70.0651 0.78
74.0059 C2H4NS+ 1 74.0059 0.25
76.0216 C2H6NS+ 1 76.0215 0.39
83.0478 C3H5N3+ 1 83.0478 -0.11
84.0808 C5H10N+ 2 84.0808 0.76
86.0059 C3H4NS+ 1 86.0059 0.57
86.0965 C5H12N+ 2 86.0964 0.77
86.99 C3H3OS+ 2 86.9899 1.34
88.0216 C3H6NS+ 1 88.0215 0.57
88.0393 C3H6NO2+ 1 88.0393 0.44
95.0858 C7H11+ 2 95.0855 2.41
97.0648 C6H9O+ 3 97.0648 0.16
105.0006 C3H5O2S+ 3 105.0005 1.17
109.0449 CH14ClOS+ 2 109.0448 0.72
111.0636 C4H12FS+ 2 111.0638 -1.95
120.0115 C3H6NO2S+ 3 120.0114 0.9
120.0809 C8H10N+ 3 120.0808 1.13
121.0449 C2H14ClOS+ 2 121.0448 0.21
122.0401 CH13ClNOS+ 3 122.0401 0.05
123.0242 CH12ClO2S+ 3 123.0241 0.53
125.0153 C7H6Cl+ 2 125.0153 0.71
129.0446 C8H5N2+ 2 129.0447 -0.77
130.148 C4H19FN2O+ 1 130.1476 3.02
132.0117 C7HFN2+ 3 132.0118 -1.17
133.0449 C3H14ClOS+ 2 133.0448 0.6
137.0153 C8H6Cl+ 2 137.0153 0.59
138.9947 C7H4ClO+ 2 138.9945 1.62
140.0263 C7H7ClN+ 5 140.0262 1.25
141.0172 CH6ClN4O2+ 3 141.0174 -1.39
149.0399 C3H14ClO2S+ 3 149.0398 0.96
153.0168 C8H6FS+ 3 153.0169 -0.8
156.9874 C7H6ClS+ 3 156.9873 0.16
165.0103 C9H6ClO+ 4 165.0102 0.78
177.0698 C3H16ClN3OS+ 5 177.0697 0.22
183.0607 C7H16ClOS+ 4 183.0605 0.92
184.0685 C7H17ClOS+ 4 184.0683 1.06
196.0683 C14H9F+ 4 196.0683 -0.12
197.0761 C14H10F+ 4 197.0761 -0.06
198.0838 C3H18ClFN3OS+ 4 198.0838 0.38
209.0762 C9H18ClOS+ 4 209.0761 0.46
210.0841 C9H19ClOS+ 5 210.084 0.47
218.0722 C11H9FN3O+ 7 218.0724 -0.8
219.0372 C13H9ClF+ 2 219.0371 0.34
223.079 C4H17ClFN4OS+ 6 223.079 0
224.087 C9H19ClNOS+ 6 224.087 -0.07
225.0711 C9H18ClO2S+ 6 225.0711 0.1
225.0948 C15H12FN+ 6 225.0948 0.02
225.1055 C11H17N2OS+ 3 225.1056 -0.42
226.0788 C15H11FO+ 5 226.0788 -0.01
228.0397 C14H9FS+ 2 228.0404 -3.06
231.0375 C14H9ClF+ 2 231.0371 1.44
233.0529 C14H11ClF+ 2 233.0528 0.45
236.087 C16H11FN+ 6 236.087 -0.21
239.0317 C15H8FS+ 2 239.0325 -3.34
240.0404 C12H6N3O3+ 3 240.0404 -0.02
241.0481 C15H10FS+ 3 241.0482 -0.2
242.0561 C12H8N3O3+ 3 242.056 0.3
243.0372 C15H9ClF+ 2 243.0371 0.41
244.0447 C15H10ClF+ 3 244.045 -0.89
245.0528 C15H11ClF+ 3 245.0528 0.25
246.0241 C14H8ClFO+ 4 246.0242 -0.32
249.0944 C14H17O2S+ 7 249.0944 -0.04
256.0589 C15H11FNS+ 2 256.0591 -0.77
258.0483 C15H10ClFN+ 6 258.048 1.01
259.0562 C9H17ClFO3S+ 6 259.0565 -1.23
259.0692 C16H13ClF+ 2 259.0684 2.96
260.0639 C15H12ClFN+ 5 260.0637 0.81
261.0478 C15H11ClFO+ 4 261.0477 0.32
262.0016 C11H5ClN3O3+ 2 262.0014 0.82
263.0095 C11H6ClN3O3+ 2 263.0092 0.89
271.0568 C10H17ClFO3S+ 4 271.0565 0.9
272.0641 C10H18ClFO3S+ 7 272.0644 -0.95
275.0093 C12H6ClN3O3+ 2 275.0092 0.42
277.0245 C15H11ClFS+ 2 277.0249 -1.16
282.0746 C17H13FNS+ 2 282.0747 -0.54
284.064 C17H12ClFN+ 7 284.0637 1.16
304.0537 C16H12ClFNO2+ 7 304.0535 0.51
312.0701 C17H12ClFN3+ 8 312.0698 0.97
318.0516 C14H11ClN4O3+ 3 318.0514 0.48
329.0884 C15H19ClFN2OS+ 3 329.0885 -0.38
330.0805 C17H14ClFN3O+ 6 330.0804 0.46
364.0576 C18H16ClFNO2S+ 1 364.0569 2.05
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
70.04 45161.7 118
70.0652 6164.2 16
74.0059 22188.3 58
76.0216 1325.3 3
83.0478 2914.5 7
84.0808 3192.4 8
86.0059 5929 15
86.0965 7274.4 19
86.99 1806.3 4
88.0216 13460.6 35
88.0393 26707.3 70
95.0858 1773.3 4
97.0648 2370.5 6
105.0006 2443.9 6
109.0449 17545.5 46
111.0636 1402.9 3
120.0115 25074.5 65
120.0809 1464.7 3
121.0449 242139 636
122.0401 1898.6 4
123.0242 20794.6 54
125.0153 19746 51
129.0446 1741.7 4
130.148 1320.3 3
132.0117 8289.8 21
133.0449 6630.2 17
137.0153 38755.6 101
138.9947 14115.3 37
140.0263 3156 8
141.0172 5524.1 14
149.0399 372025 978
153.0168 4409.6 11
156.9874 2424.7 6
165.0103 23049.8 60
177.0698 1837.1 4
183.0607 5767.6 15
184.0685 6074 15
196.0683 10423.8 27
197.0761 20930.3 55
198.0838 10248.2 26
209.0762 2971.4 7
210.0841 25334.2 66
218.0722 3392.9 8
219.0372 86368.8 227
223.079 3044.7 8
224.087 19111.1 50
225.0711 33383.1 87
225.0948 48736.7 128
225.1055 2617 6
226.0788 46411.6 122
228.0397 1681.6 4
231.0375 13401.8 35
233.0529 29435.7 77
236.087 10852.9 28
239.0317 9958.1 26
240.0404 186367.2 490
241.0481 1789.1 4
242.0561 35976.2 94
243.0372 379840.3 999
244.0447 2116.2 5
245.0528 95142.9 250
246.0241 1745.3 4
249.0944 9803.7 25
256.0589 2376.9 6
258.0483 13804.2 36
259.0562 23737.1 62
259.0692 2264.3 5
260.0639 41401.8 108
261.0478 55396.7 145
262.0016 6773.6 17
263.0095 2881.7 7
271.0568 1595.1 4
272.0641 16252.2 42
275.0093 39777.5 104
277.0245 22684 59
282.0746 6613.1 17
284.064 10569 27
304.0537 1851.1 4
312.0701 2104.8 5
318.0516 3009.4 7
329.0884 1984.5 5
330.0805 66082 173
364.0576 7671.1 20
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