ACCESSION: MSBNK-Eawag_Additional_Specs-ET220302
RECORD_TITLE: EP_M451; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min
AC$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$SPLASH: splash10-01ow-0392000000-7c4ec3af571a04eb8ae7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0701 C5H9+ 1 69.0699 3.48
70.0401 C2H4N3+ 1 70.04 1.18
70.0651 C4H8N+ 1 70.0651 0.34
74.0059 C2H4NS+ 1 74.0059 0.66
76.0217 C2H6NS+ 1 76.0215 1.49
84.0809 C5H10N+ 2 84.0808 1.4
86.0059 C3H4NS+ 1 86.0059 -0.49
86.0965 C5H12N+ 2 86.0964 0.69
88.0217 C3H6NS+ 1 88.0215 1.35
88.0394 C3H6NO2+ 1 88.0393 0.52
99.044 C5H7O2+ 2 99.0441 -0.27
105.0006 C3H5O2S+ 3 105.0005 0.88
109.0448 C7H6F+ 2 109.0448 -0.07
120.0115 C3H6NO2S+ 3 120.0114 1.15
121.0449 C2H14ClOS+ 2 121.0448 0.53
122.0269 C3H8NO2S+ 3 122.027 -0.93
123.024 C7H4FO+ 3 123.0241 -0.85
125.0152 C7H6Cl+ 2 125.0153 -0.45
132.0115 C4H6NO2S+ 3 132.0114 1.1
134.0273 C7H3FN2+ 3 134.0275 -1.37
137.0154 C8H6Cl+ 2 137.0153 0.93
138.9945 C7H4ClO+ 2 138.9945 0.08
141.0168 C7H6FS+ 3 141.0169 -0.31
149.0399 C3H14ClO2S+ 3 149.0398 0.96
153.0167 C8H6FS+ 3 153.0169 -1.3
165.0104 C9H6ClO+ 2 165.0102 1.61
196.0689 C8H17ClOS+ 4 196.0683 3.2
197.076 C3H17ClFN3OS+ 4 197.0759 0.08
210.0838 C4H18ClFN3OS+ 4 210.0838 0.11
218.0727 C16H10O+ 8 218.0726 0.31
219.0372 C13H9ClF+ 2 219.0371 0.13
221.1174 C5H19ClFN4O2+ 5 221.1175 -0.39
223.0793 C9H18ClNOS+ 7 223.0792 0.33
224.0874 C9H17FO3S+ 7 224.0877 -1.43
225.0713 C12H13ClFN+ 6 225.0715 -0.76
225.0949 C9H20ClNOS+ 7 225.0949 0.34
226.0789 C9H19ClO2S+ 5 226.0789 -0.03
231.0375 C14H9ClF+ 3 231.0371 1.7
233.0526 C14H11ClF+ 3 233.0528 -0.6
234.0434 C11H7FN2O3+ 5 234.0435 -0.42
239.0315 C15H8FS+ 2 239.0325 -4.11
240.0403 C15H9FS+ 3 240.0404 -0.08
242.0555 C15H11FS+ 3 242.056 -2.21
243.0372 C15H9ClF+ 3 243.0371 0.28
245.0528 C15H11ClF+ 3 245.0528 0.25
249.0945 C14H17O2S+ 7 249.0944 0.57
256.0599 C12H8N4O3+ 3 256.0591 3.1
258.0481 C15H10ClFN+ 6 258.048 0.42
259.0561 C15H11ClFN+ 5 259.0559 0.85
260.0639 C15H12ClFN+ 6 260.0637 0.93
261.0478 C15H11ClFO+ 4 261.0477 0.21
263.0092 C11H6ClN3O3+ 2 263.0092 0.08
272.0636 C16H12ClFN+ 6 272.0637 -0.2
275.0093 C12H6ClN3O3+ 2 275.0092 0.3
277.025 C12H8ClN3O3+ 2 277.0249 0.54
282.0754 C14H10N4O3+ 3 282.0747 2.33
282.0909 C12H16N3O3S+ 6 282.0907 0.75
284.0636 C17H12ClFN+ 6 284.0637 -0.45
293.0199 C15H11ClFOS+ 2 293.0198 0.45
298.9784 C16HN3O2S+ 5 298.9784 0.16
312.0698 C17H12ClFN3+ 7 312.0698 -0.2
314.0854 C17H14ClFN3+ 7 314.0855 -0.29
318.0511 C20H11FOS+ 4 318.0509 0.62
328.0801 C18H15FNO2S+ 4 328.0802 -0.25
329.0878 C18H16FNO2S+ 4 329.088 -0.75
330.0805 C17H14ClFN3O+ 5 330.0804 0.19
364.057 C18H16ClFNO2S+ 2 364.0569 0.29
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
69.0701 1401.2 3
70.0401 23010.1 58
70.0651 2183.8 5
74.0059 9801 25
76.0217 1458.1 3
84.0809 2906.4 7
86.0059 1671 4
86.0965 7927.4 20
88.0217 6501 16
88.0394 13526.2 34
99.044 1402.8 3
105.0006 1941.1 4
109.0448 6679 17
120.0115 21572.1 55
121.0449 51603 132
122.0269 5609 14
123.024 7301.4 18
125.0152 7686.9 19
132.0115 12809 32
134.0273 5133.6 13
137.0154 7542.4 19
138.9945 6895.4 17
141.0168 1891.5 4
149.0399 389933.2 999
153.0167 1498.5 3
165.0104 22028.8 56
196.0689 1572.1 4
197.076 1573 4
210.0838 6234.6 15
218.0727 6972.1 17
219.0372 95465.5 244
221.1174 1422.7 3
223.0793 2840.5 7
224.0874 11864.1 30
225.0713 17875.9 45
225.0949 20915.4 53
226.0789 23312.5 59
231.0375 10965 28
233.0526 19303 49
234.0434 3065.6 7
239.0315 2420.9 6
240.0403 94408.8 241
242.0555 14630.3 37
243.0372 386429 990
245.0528 113011.6 289
249.0945 3424 8
256.0599 1837.2 4
258.0481 3369 8
259.0561 29023.7 74
260.0639 63569.5 162
261.0478 190730.7 488
263.0092 7471 19
272.0636 15598.2 39
275.0093 121759.7 311
277.025 54981.4 140
282.0754 9861.8 25
282.0909 1840.1 4
284.0636 11049.7 28
293.0199 1909.6 4
298.9784 1832.2 4
312.0698 36817.2 94
314.0854 21854.4 55
318.0511 13070.7 33
328.0801 8002.3 20
329.0878 10712 27
330.0805 169548.4 434
364.057 150023.1 384
//
