ACCESSION: MSBNK-Eawag_Additional_Specs-ET200904
RECORD_TITLE: PRZ_M429; LC-ESI-QFT; MS2; CE: 50; 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 2009
CH$NAME: PRZ_M429
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H19Cl3N2O4S
CH$EXACT_MASS: 428.0131
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)SCC(N)C(O)=O
CH$IUPAC: InChI=1S/C15H19Cl3N2O4S/c1-2-3-20(15(23)25-8-12(19)14(21)22)4-5-24-13-10(17)6-9(16)7-11(13)18/h6-7,12H,2-5,8,19H2,1H3,(H,21,22)
CH$LINK: INCHIKEY
HUHAANSJHKXOQG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00891612
CH$LINK: PUBCHEM
CID:133052769
AC$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 50 (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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$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$FOCUSED_ION: BASE_PEAK 315.171
MS$FOCUSED_ION: PRECURSOR_M/Z 429.0204
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$SPLASH: splash10-00di-9300000000-d4d408ffa97e96e864ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.49
55.0542 C4H7+ 1 55.0542 0.25
56.0495 C3H6N+ 1 56.0495 0.28
57.0573 C3H7N+ 1 57.0573 0.61
57.0698 C4H9+ 1 57.0699 -0.78
58.0651 C3H8N+ 1 58.0651 0.08
58.995 C2H3S+ 1 58.995 0.15
60.0444 C2H6NO+ 1 60.0444 -0.3
60.0807 C3H10N+ 1 60.0808 -0.69
67.0542 C5H7+ 1 67.0542 -0.1
68.0494 C4H6N+ 1 68.0495 -1.53
69.0699 C5H9+ 1 69.0699 0.08
70.0287 C3H4NO+ 1 70.0287 -0.21
70.0651 C4H8N+ 1 70.0651 -0.54
71.0491 C4H7O+ 1 71.0491 -1.08
71.0855 C5H11+ 1 71.0855 0.2
72.0444 C3H6NO+ 1 72.0444 -0.24
72.0808 C4H10N+ 1 72.0808 0.49
74.0058 C2H4NS+ 1 74.0059 -1.97
74.0597 C3H8NO+ 1 74.06 -3.99
76.0215 C2H6NS+ 1 76.0215 -0.83
79.0542 C6H7+ 1 79.0542 0.09
81.0699 C6H9+ 1 81.0699 -0.18
83.0491 C5H7O+ 1 83.0491 -0.07
83.0855 C6H11+ 1 83.0855 -0.54
84.0808 C5H10N+ 1 84.0808 0.34
85.0284 C4H5O2+ 1 85.0284 -0.02
85.0886 C5H11N+ 1 85.0886 -0.55
86.0964 C5H12N+ 1 86.0964 0.08
88.0215 C3H6NS+ 1 88.0215 -0.71
88.0393 C3H6NO2+ 1 88.0393 0.28
91.0542 C7H7+ 1 91.0542 -0.05
93.0699 C7H9+ 1 93.0699 0.2
95.0491 C6H7O+ 1 95.0491 -0.59
95.0855 C7H11+ 1 95.0855 -0.28
96.0808 C6H10N+ 1 96.0808 -0.25
97.0647 C6H9O+ 1 97.0648 -0.81
97.1013 C7H13+ 1 97.1012 0.98
98.06 C5H8NO+ 2 98.06 0
98.9841 CH4ClO3+ 1 98.9843 -2.02
101.0597 C5H9O2+ 1 101.0597 -0.22
102.037 C4H8NS+ 1 102.0372 -1.92
104.0165 C3H6NOS+ 2 104.0165 0.74
104.0494 C7H6N+ 1 104.0495 -0.6
105.0699 C8H9+ 1 105.0699 -0.09
107.0856 C8H11+ 1 107.0855 0.39
109.065 C7H9O+ 2 109.0648 1.5
109.1011 C8H13+ 1 109.1012 -0.61
111.044 C6H7O2+ 1 111.0441 -0.64
111.0804 C7H11O+ 2 111.0804 -0.38
112.0757 C6H10NO+ 2 112.0757 0.16
113.0834 C6H11NO+ 1 113.0835 -0.95
116.0164 C4H6NOS+ 2 116.0165 -0.44
117.0699 C9H9+ 1 117.0699 0.46
119.0856 C9H11+ 1 119.0855 0.64
120.0114 C3H6NO2S+ 2 120.0114 0.59
121.0646 C8H9O+ 2 121.0648 -1.2
121.1009 C9H13+ 2 121.1012 -2.08
123.1167 C9H15+ 2 123.1168 -1.07
129.0548 C6H9O3+ 2 129.0546 1.1
130.032 C5H8NOS+ 2 130.0321 -0.78
131.0856 C10H11+ 1 131.0855 0.18
133.1012 C10H13+ 1 133.1012 0.4
135.1169 C10H15+ 2 135.1168 0.17
138.0104 C7H5ClN+ 2 138.0105 -0.98
143.0855 C11H11+ 2 143.0855 -0.44
145.1011 C11H13+ 2 145.1012 -0.83
146.0636 C6H12NOS+ 2 146.0634 1.05
147.1169 C11H15+ 2 147.1168 0.55
149.0961 C10H13O+ 3 149.0961 -0.19
149.1327 C11H17+ 1 149.1325 1.28
157.1011 C12H13+ 2 157.1012 -0.19
158.9762 C7H5Cl2+ 1 158.9763 -0.77
159.1171 C12H15+ 1 159.1168 1.46
159.9842 C7H6Cl2+ 1 159.9841 0.3
161.1323 C12H17+ 1 161.1325 -1
161.9635 C6H4Cl2O+ 2 161.9634 0.56
166.0052 C8H5ClNO+ 3 166.0054 -1.45
166.9218 C5H2Cl3+ 1 166.9217 0.58
167.013 C11H3O2+ 3 167.0128 1.21
171.1168 C13H15+ 2 171.1168 -0.2
173.0956 C4H17N2O3S+ 2 173.0954 1.17
173.1327 C13H17+ 1 173.1325 1.42
173.987 C7H6Cl2N+ 3 173.9872 -0.78
174.9711 C7H5Cl2O+ 2 174.9712 -0.64
179.9296 C6H3Cl3+ 1 179.9295 0.76
180.021 C9H7ClNO+ 4 180.0211 -0.6
183.1169 C14H15+ 2 183.1168 0.17
185.1326 C14H17+ 1 185.1325 0.85
186.971 C8H5Cl2O+ 3 186.9712 -0.91
187.1484 C14H19+ 1 187.1481 1.51
187.9792 C8H6Cl2O+ 4 187.979 0.88
194.9165 C6H2Cl3O+ 1 194.9166 -0.25
194.953 C7H6Cl3+ 2 194.953 0.42
196.932 C6H4Cl3O+ 2 196.9322 -0.92
201.9818 C11H3ClO2+ 5 201.9816 1.09
202.9902 C5H10Cl3N2+ 5 202.9904 -0.93
209.0604 C11H12ClNO+ 4 209.0602 1.16
215.1283 C11H19O4+ 1 215.1278 2.55
215.9977 C9H8Cl2NO+ 5 215.9977 -0.34
222.9479 C8H6Cl3O+ 3 222.9479 0.02
237.9589 C8H7Cl3NO+ 5 237.9588 0.58
244.03 C5H18Cl2O4S+ 4 244.0297 0.93
245.0372 C8H16Cl3N2+ 5 245.0374 -0.48
265.9529 C12H4Cl2O3+ 2 265.9532 -1.2
280.0063 C15H6NO3S+ 5 280.0063 0.12
308.0014 C13H9ClN2O3S+ 3 308.0017 -0.87
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
53.0022 5551.4 12
55.0542 5414.3 12
56.0495 25530 59
57.0573 9558.4 22
57.0698 1995.5 4
58.0651 1596.3 3
58.995 2112.5 4
60.0444 35519.5 82
60.0807 7777.8 18
67.0542 12594.7 29
68.0494 1517.1 3
69.0699 23387.2 54
70.0287 427963.2 999
70.0651 321582.6 750
71.0491 2052.6 4
71.0855 2188.4 5
72.0444 7376.8 17
72.0808 2527.2 5
74.0058 2258.5 5
74.0597 1597.9 3
76.0215 6319.6 14
79.0542 12348.8 28
81.0699 21610.2 50
83.0491 8578.2 20
83.0855 12577.5 29
84.0808 8044 18
85.0284 2051.3 4
85.0886 31720 74
86.0964 5695.5 13
88.0215 2651.1 6
88.0393 12141.9 28
91.0542 7898.5 18
93.0699 18347.6 42
95.0491 2624.9 6
95.0855 24061.5 56
96.0808 1463.2 3
97.0647 2997.1 6
97.1013 2654.3 6
98.06 14791.4 34
98.9841 20868 48
101.0597 9824.5 22
102.037 1612.5 3
104.0165 1973.9 4
104.0494 1522.4 3
105.0699 14890 34
107.0856 17814.9 41
109.065 2507.4 5
109.1011 13971.3 32
111.044 7314.6 17
111.0804 2508.7 5
112.0757 2751 6
113.0834 5243.6 12
116.0164 8274.7 19
117.0699 1876 4
119.0856 12816.1 29
120.0114 1478.6 3
121.0646 2536.3 5
121.1009 9810.1 22
123.1167 2689.2 6
129.0548 5720.5 13
130.032 1561.1 3
131.0856 6966.1 16
133.1012 8732.5 20
135.1169 5808 13
138.0104 5305.8 12
143.0855 5001.6 11
145.1011 9546.9 22
146.0636 6612.1 15
147.1169 11171.3 26
149.0961 1487.6 3
149.1327 1998.5 4
157.1011 1494 3
158.9762 16844.2 39
159.1171 8297.2 19
159.9842 5959.8 13
161.1323 11731.6 27
161.9635 7729.6 18
166.0052 9978.1 23
166.9218 7592.9 17
167.013 9444.1 22
171.1168 1790.5 4
173.0956 1866.1 4
173.1327 2232.8 5
173.987 19222.8 44
174.9711 24340.2 56
179.9296 5852.8 13
180.021 1681.8 3
183.1169 1450 3
185.1326 1692.5 3
186.971 2320.4 5
187.1484 2198.9 5
187.9792 6726 15
194.9165 69182.4 161
194.953 6483.6 15
196.932 22674.5 52
201.9818 20516.8 47
202.9902 1491 3
209.0604 2402.1 5
215.1283 1525.4 3
215.9977 3008.7 7
222.9479 44314.8 103
237.9589 5976.5 13
244.03 2060.9 4
245.0372 7445.3 17
265.9529 3911.4 9
280.0063 2159.1 5
308.0014 2411.6 5
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