ACCESSION: MSBNK-Eawag_Additional_Specs-ET220605
RECORD_TITLE: EP_M637; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-00e9-6910000000-f175f6536569a7b10e83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.69
58.995 C2H3S+ 1 58.995 0.79
67.0544 C5H7+ 1 67.0542 2.52
68.0495 C4H6N+ 1 68.0495 -0.19
70.0401 C2H4N3+ 1 70.04 1.6
70.0652 C4H8N+ 1 70.0651 1.2
72.0808 C4H10N+ 1 72.0808 0.17
74.006 C2H4NS+ 1 74.0059 1.33
75.023 C6H3+ 2 75.0229 0.72
76.0216 C2H6NS+ 1 76.0215 0.27
78.1839 H22N4+ 1 78.1839 -0.35
80.0495 C5H6N+ 2 80.0495 0.18
82.0401 C3H4N3+ 1 82.04 1.47
82.0652 C5H8N+ 2 82.0651 0.75
83.0604 C4H7N2+ 1 83.0604 0.63
84.0446 C4H6NO+ 2 84.0444 2.17
84.0809 C5H10N+ 2 84.0808 1.34
85.0397 C3H5N2O+ 1 85.0396 0.57
86.0966 C5H12N+ 2 86.0964 1.86
89.0386 C7H5+ 2 89.0386 -0.14
91.0544 C7H7+ 2 91.0542 2.29
95.0492 C6H7O+ 3 95.0491 1.01
101.0388 C8H5+ 2 101.0386 2.38
102.0465 C8H6+ 2 102.0464 1.11
103.0543 C8H7+ 2 103.0542 0.97
105.0701 C8H9+ 2 105.0699 1.73
107.0605 C6H7N2+ 2 107.0604 1.37
109.045 CH14ClOS+ 2 109.0448 1.5
109.0762 C6H9N2+ 3 109.076 1.82
113.0398 ClH14O2S+ 3 113.0398 -0.02
115.0543 C9H7+ 2 115.0542 0.21
119.0491 C8H7O+ 4 119.0491 -0.44
120.0809 C8H10N+ 3 120.0808 1.13
121.0449 C2H14ClOS+ 2 121.0448 0.38
123.0241 CH12ClO2S+ 3 123.0241 -0.06
123.0353 C6H4FN2+ 3 123.0353 0.14
123.0888 C4H13NO3+ 1 123.089 -1.69
125.0153 C7H6Cl+ 2 125.0153 0.22
129.0449 C8H5N2+ 3 129.0447 1.16
130.0653 C9H8N+ 3 130.0651 1.14
133.045 C3H14ClOS+ 3 133.0448 1.45
137.0153 FH8NO4S+ 4 137.0153 0.07
139.0325 C6H7N2S+ 3 139.0324 0.11
177.0698 C3H16ClN3OS+ 7 177.0697 0.28
183.0607 C7H16ClOS+ 6 183.0605 0.93
184.0685 C7H17ClOS+ 6 184.0683 1.1
196.0685 C8H17ClOS+ 8 196.0683 0.8
197.0764 FH12N5O6+ 10 197.0766 -0.9
198.0835 C3H18ClFN3OS+ 8 198.0838 -1.11
207.0607 C9H16ClOS+ 10 207.0605 0.78
209.0763 C9H18ClOS+ 10 209.0761 0.65
210.0841 C9H19ClOS+ 10 210.084 0.8
224.0874 CH13FN6O6+ 11 224.0875 -0.55
239.0331 C6H11N2O6S+ 12 239.0332 -0.38
328.9779 C18H3NO4S+ 13 328.9777 0.4
502.1914 C24H31ClN6O2S+ 8 502.1912 0.31
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
56.0495 3007.9 63
58.995 13969.1 294
67.0544 1666.9 35
68.0495 2070.9 43
70.0401 6731.1 142
70.0652 18304.7 386
72.0808 3376.8 71
74.006 6469.5 136
75.023 3487.2 73
76.0216 7127.7 150
78.1839 1308.2 27
80.0495 2008.1 42
82.0401 1360.3 28
82.0652 1836.4 38
83.0604 6789 143
84.0446 16920.9 357
84.0809 3817.2 80
85.0397 15273.4 322
86.0966 3705.9 78
89.0386 1666.3 35
91.0544 11617.4 245
95.0492 1883.6 39
101.0388 2451.9 51
102.0465 7338.8 154
103.0543 2222.4 46
105.0701 1820.8 38
107.0605 2146 45
109.045 8801.2 185
109.0762 8118.6 171
113.0398 3483.5 73
115.0543 1630.7 34
119.0491 10686.2 225
120.0809 6249.8 131
121.0449 47348.9 999
123.0241 1944.9 41
123.0353 2887.7 60
123.0888 1663.6 35
125.0153 6018 126
129.0449 16542.4 349
130.0653 2530.4 53
133.045 2942.9 62
137.0153 3525.9 74
139.0325 1557.1 32
177.0698 3131.2 66
183.0607 17901 377
184.0685 2052.6 43
196.0685 12134 256
197.0764 3629.3 76
198.0835 1661.9 35
207.0607 7170.4 151
209.0763 11511.4 242
210.0841 2269.6 47
224.0874 7355.5 155
239.0331 3479.5 73
328.9779 1595.4 33
502.1914 1688.1 35
//
