ACCESSION: MSBNK-Eawag_Additional_Specs-ET220602
RECORD_TITLE: EP_M637; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 2206
CH$NAME: EP_M637
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C27H30ClFN6O7S
CH$EXACT_MASS: 636.1569
CH$SMILES: [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS[C@@](CN1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(=O)N([H])CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C27H30ClFN6O7S/c28-19-4-2-1-3-18(19)24(39)27(13-35-15-31-14-33-35,16-5-7-17(29)8-6-16)43-12-21(25(40)32-11-23(37)38)34-22(36)10-9-20(30)26(41)42/h1-8,14-15,20-21,24,39H,9-13,30H2,(H,32,40)(H,34,36)(H,37,38)(H,41,42)/t20-,21-,24+,27+/m0/s1
CH$LINK: INCHIKEY
CQVYQYUSHAXATN-DWBNTRNDSA-N
CH$LINK: COMPTOX
DTXSID80891635
CH$LINK: PUBCHEM
CID:134724876
AC$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$FOCUSED_ION: BASE_PEAK 219.0477
MS$FOCUSED_ION: PRECURSOR_M/Z 637.1642
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$SPLASH: splash10-006t-3941000000-dcfa8e1f09ad829e592c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.18
70.0652 C4H8N+ 1 70.0651 1.42
72.0807 C4H10N+ 1 72.0808 -0.89
74.0058 C2H4NS+ 1 74.0059 -1.24
76.0215 C2H6NS+ 1 76.0215 -0.73
76.0392 C2H6NO2+ 1 76.0393 -0.79
83.0606 C4H7N2+ 1 83.0604 2.29
84.0444 C4H6NO+ 1 84.0444 0.08
84.0808 C5H10N+ 2 84.0808 0.34
85.0396 C3H5N2O+ 1 85.0396 -0.5
86.0965 C5H12N+ 2 86.0964 1.24
92.0165 C2H6NOS+ 1 92.0165 0.5
99.0554 C4H7N2O+ 2 99.0553 0.73
109.0761 C6H9N2+ 2 109.076 1.12
110.0713 C5H8N3+ 2 110.0713 0.69
116.0164 C4H6NOS+ 2 116.0165 -0.24
120.0807 C8H10N+ 3 120.0808 -0.45
121.0449 C2H14ClOS+ 2 121.0448 0.32
123.1155 ClFH21O3+ 1 123.1158 -2.58
129.0659 C5H9N2O2+ 3 129.0659 0.13
129.1022 C6H13N2O+ 3 129.1022 0.06
130.05 C5H8NO3+ 3 130.0499 1.35
131.0451 C4H7N2O3+ 2 131.0451 -0.02
137.0153 FH8NO4S+ 4 137.0153 0.07
144.012 C2H9ClN2OS+ 4 144.0119 0.79
145.0608 C5H9N2O3+ 3 145.0608 0.34
149.04 C6H9ClFN+ 4 149.0402 -1.48
153.066 C7H9N2O2+ 4 153.0659 0.64
155.0817 C7H11N2O2+ 4 155.0815 1.23
159.0922 C4H17NO3S+ 5 159.0924 -1.12
165.0102 CH8FNO5S+ 6 165.0102 0.24
177.0331 C5H9N2O3S+ 7 177.0328 1.27
179.0487 C8H6FN3O+ 7 179.0489 -1.17
181.0612 C5H12ClN3O2+ 6 181.0613 -0.41
184.0736 C2H12N6O2S+ 8 184.0737 -0.44
185.0383 C10H4FN3+ 8 185.0384 -0.47
187.0541 C4H14ClN3OS+ 7 187.0541 0.42
197.0771 C5H13N2O6+ 7 197.0768 1.27
199.0714 C8H11N2O4+ 8 199.0713 0.33
200.0789 C3H11FN5O4+ 8 200.079 -0.26
210.0847 C6H14N2O6+ 8 210.0846 0.21
219.0373 C7H9NO7+ 6 219.0374 -0.04
221.242 C6H31N5O3+ 1 221.2421 -0.67
225.0948 C15H12FN+ 9 225.0948 -0.11
226.0792 C12H14ClFN+ 11 226.0793 -0.48
231.0432 C11H8ClN4+ 13 231.0432 -0.03
233.052 C6H15ClFN2O2S+ 9 233.0521 -0.39
240.0405 C5H14ClFO7+ 13 240.0407 -0.55
243.0376 CH11ClFN5O6+ 9 243.0376 -0.06
245.0533 CH13ClFN5O6+ 9 245.0533 -0.05
249.0949 C11H20ClNOS+ 11 249.0949 0.08
260.0638 C9H12N2O7+ 11 260.0639 -0.2
261.0478 C15H11ClFO+ 10 261.0477 0.26
277.1529 C9H24FNO7+ 10 277.1531 -0.71
318.0511 C17H8N3O4+ 19 318.0509 0.6
330.0806 C22H15ClO+ 16 330.0806 -0.13
331.2168 C18H26FN5+ 5 331.2167 0.23
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
70.04 12531.1 207
70.0652 15440 255
72.0807 3891 64
74.0058 2893.8 47
76.0215 10311.8 170
76.0392 1997.1 33
83.0606 2969.4 49
84.0444 8364.6 138
84.0808 3518.2 58
85.0396 2739.1 45
86.0965 17074.5 282
92.0165 2808.1 46
99.0554 1977.7 32
109.0761 3837.9 63
110.0713 3357 55
116.0164 3751.1 61
120.0807 5956.2 98
121.0449 27425.5 453
123.1155 1602.2 26
129.0659 8582.9 141
129.1022 2639.8 43
130.05 11827.6 195
131.0451 11818.4 195
137.0153 5718.5 94
144.012 2184 36
145.0608 2996.8 49
149.04 60451.9 999
153.066 3028.7 50
155.0817 18521.3 306
159.0922 2222.6 36
165.0102 2216.6 36
177.0331 23227.5 383
179.0487 2769.7 45
181.0612 1851 30
184.0736 2258.6 37
185.0383 2858 47
187.0541 1573 25
197.0771 2091.5 34
199.0714 2859.9 47
200.0789 3383.7 55
210.0847 2398.6 39
219.0373 7232.7 119
221.242 1562.7 25
225.0948 9807.9 162
226.0792 3675.3 60
231.0432 9011.7 148
233.052 2218.2 36
240.0405 2893.1 47
243.0376 26951.4 445
245.0533 17953.5 296
249.0949 2235.8 36
260.0638 8362.6 138
261.0478 17295.1 285
277.1529 1654.9 27
318.0511 3180.8 52
330.0806 26362 435
331.2168 2837.1 46
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