ACCESSION: MSBNK-Eawag_Additional_Specs-ET220604
RECORD_TITLE: EP_M637; LC-ESI-QFT; MS2; CE: 80; 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 80 (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$SPLASH: splash10-00e9-7920000000-874b0401892b6a1f9e0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.92
55.0543 C4H7+ 1 55.0542 2.05
56.0495 C3H6N+ 1 56.0495 0.82
58.9951 C2H3S+ 1 58.995 1.12
69.0699 C5H9+ 2 69.0699 -0.03
70.0288 C3H4NO+ 1 70.0287 0.33
70.04 C2H4N3+ 1 70.04 0.84
70.0652 C4H8N+ 1 70.0651 0.76
72.0808 C4H10N+ 1 72.0808 0.28
74.0059 C2H4NS+ 1 74.0059 0.72
75.0229 C6H3+ 2 75.0229 -0.09
76.0215 C2H6NS+ 1 76.0215 -0.03
80.0496 C5H6N+ 2 80.0495 1.99
83.0605 C4H7N2+ 1 83.0604 0.91
84.0445 C4H6NO+ 2 84.0444 1.08
84.0808 C5H10N+ 2 84.0808 0.8
85.0397 C3H5N2O+ 1 85.0396 0.22
86.0965 C5H12N+ 2 86.0964 0.44
91.0542 C7H7+ 2 91.0542 -0.14
101.0388 C8H5+ 2 101.0386 2.01
102.0467 C8H6+ 2 102.0464 2.53
109.0449 CH14ClOS+ 2 109.0448 0.66
109.0761 C6H9N2+ 2 109.076 0.78
110.0602 C6H8NO+ 4 110.06 1.34
119.0493 ClFH9N4+ 4 119.0494 -1.19
120.0809 C8H10N+ 3 120.0808 1.2
121.0449 C2H14ClOS+ 2 121.0448 0.19
123.0238 C7H4FO+ 2 123.0241 -1.94
125.0153 C7H6Cl+ 2 125.0153 0.28
129.0448 C8H5N2+ 2 129.0447 0.33
130.0654 C9H8N+ 3 130.0651 1.84
137.0153 FH8NO4S+ 4 137.0153 0.18
149.0158 CH8FNO4S+ 4 149.0153 3.54
149.0402 C6H9ClFN+ 5 149.0402 0.06
153.0657 C2H8FN5O2+ 4 153.0657 0.15
155.0816 C7H11N2O2+ 4 155.0815 0.74
158.1312 C6H19FO3+ 5 158.1313 -0.34
176.0621 C14H8+ 6 176.0621 0.38
178.0773 C6H14N2O2S+ 6 178.0771 1.14
183.061 C4H11N2O6+ 6 183.0612 -1.08
184.0685 C7H17ClOS+ 7 184.0683 1.27
196.0684 C8H17ClOS+ 8 196.0683 0.41
197.0762 C8H18ClOS+ 8 197.0761 0.11
207.061 CH10FN5O6+ 8 207.061 0.41
209.0764 C9H18ClOS+ 10 209.0761 1.01
210.0842 CH13FN5O6+ 10 210.0844 -1.09
217.0223 C4H10ClN2O6+ 7 217.0222 0.3
224.0875 CH13FN6O6+ 9 224.0875 0.06
230.1878 C13H26O3+ 10 230.1876 0.61
236.0871 C10H19ClNOS+ 11 236.087 0.14
237.0951 C10H20ClNOS+ 11 237.0949 0.85
239.0326 C12H5N3O3+ 13 239.0325 0.34
243.0375 C9H9NO7+ 8 243.0374 0.49
379.0391 C27H7O3+ 20 379.039 0.24
526.0415 C26H12ClFN6O2S+ 5 526.041 1.05
622.0194 C25H12ClFN8O7S+ 1 622.0217 -3.66
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
55.0179 2008.5 35
55.0543 1460.4 26
56.0495 2086.2 37
58.9951 7151.7 128
69.0699 1429.4 25
70.0288 2449.3 43
70.04 3178.8 56
70.0652 21168.1 379
72.0808 3331.1 59
74.0059 3208.2 57
75.0229 2004.9 35
76.0215 8396.2 150
80.0496 2180.5 39
83.0605 12482.7 223
84.0445 19239.9 344
84.0808 5938.7 106
85.0397 15068 270
86.0965 8188.5 146
91.0542 9111.2 163
101.0388 2338.4 41
102.0467 5729.6 102
109.0449 5938 106
109.0761 9276.8 166
110.0602 1629.3 29
119.0493 5942.5 106
120.0809 8446.6 151
121.0449 55740.6 999
123.0238 1943.2 34
125.0153 6144.2 110
129.0448 11640.8 208
130.0654 1590.7 28
137.0153 7458.2 133
149.0158 1740.4 31
149.0402 1454 26
153.0657 2126.4 38
155.0816 1886.7 33
158.1312 1651 29
176.0621 2437.4 43
178.0773 1746.7 31
183.061 12118.8 217
184.0685 2343.1 41
196.0684 7371.4 132
197.0762 6888.3 123
207.061 6890.9 123
209.0764 3133 56
210.0842 10091.6 180
217.0223 2329.4 41
224.0875 3802.8 68
230.1878 1564.8 28
236.0871 1633.2 29
237.0951 1935.4 34
239.0326 7139.2 127
243.0375 3043 54
379.0391 1616.2 28
526.0415 1612.9 28
622.0194 1654.2 29
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