ACCESSION: MSBNK-Eawag_Additional_Specs-ET200905
RECORD_TITLE: PRZ_M429; LC-ESI-QFT; MS2; CE: 70; 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 70 (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$SPLASH: splash10-00di-9400000000-c6c259b41e7263c7b3e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.27
53.0385 C4H5+ 1 53.0386 -2.33
55.0178 C3H3O+ 1 55.0178 0.12
55.0542 C4H7+ 1 55.0542 0.04
56.0495 C3H6N+ 1 56.0495 0.07
57.0334 C3H5O+ 1 57.0335 -0.77
57.0573 C3H7N+ 1 57.0573 -0.6
57.0698 C4H9+ 1 57.0699 -0.78
58.0651 C3H8N+ 1 58.0651 -0.91
58.9949 C2H3S+ 1 58.995 -1.08
59.0491 C3H7O+ 1 59.0491 -0.71
60.0444 C2H6NO+ 1 60.0444 0.2
60.0808 C3H10N+ 1 60.0808 -0.37
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 0.37
69.0698 C5H9+ 1 69.0699 -0.58
70.0287 C3H4NO+ 1 70.0287 -0.21
70.0651 C4H8N+ 1 70.0651 -0.44
71.0364 C3H5NO+ 1 71.0366 -1.68
71.0491 C4H7O+ 1 71.0491 -0.43
71.0857 C5H11+ 1 71.0855 1.92
72.0443 C3H6NO+ 1 72.0444 -0.98
74.0058 C2H4NS+ 1 74.0059 -1.35
76.0215 C2H6NS+ 1 76.0215 -0.23
79.0524 ClH12O2+ 1 79.052 4.76
79.0542 C6H7+ 1 79.0542 0.09
81.0699 C6H9+ 1 81.0699 0.29
82.9449 CHCl2+ 1 82.945 -1.04
83.0491 C5H7O+ 1 83.0491 -1.08
83.0855 C6H11+ 1 83.0855 -0.63
84.0809 C5H10N+ 1 84.0808 1.52
85.0285 C4H5O2+ 1 85.0284 0.61
86.9898 C3H3OS+ 1 86.9899 -1
88.0215 C3H6NS+ 1 88.0215 -0.1
88.0394 C3H6NO2+ 2 88.0393 0.62
91.0542 C7H7+ 1 91.0542 -0.31
93.0699 C7H9+ 1 93.0699 -0.05
95.0492 C6H7O+ 2 95.0491 0.77
95.0855 C7H11+ 1 95.0855 0.04
97.0648 C6H9O+ 2 97.0648 0.21
98.06 C5H8NO+ 1 98.06 -0.39
98.9841 CH4ClO3+ 1 98.9843 -2.09
101.0597 C5H9O2+ 1 101.0597 -0.22
102.0371 C4H8NS+ 1 102.0372 -1.17
104.0164 C3H6NOS+ 1 104.0165 -1.02
105.0699 C8H9+ 1 105.0699 0.28
107.0855 C8H11+ 1 107.0855 -0.03
109.0649 C7H9O+ 2 109.0648 1.29
109.1012 C8H13+ 1 109.1012 0.37
111.0439 C6H7O2+ 1 111.0441 -1.61
115.0539 C9H7+ 2 115.0542 -2.71
117.0697 C9H9+ 2 117.0699 -1.49
119.0855 C9H11+ 1 119.0855 -0.25
120.0115 C3H6NO2S+ 2 120.0114 1.22
121.1012 C9H13+ 1 121.1012 -0.19
122.9995 C7H4Cl+ 1 122.9996 -1.03
125.0152 C7H6Cl+ 1 125.0153 -0.15
128.0622 C10H8+ 1 128.0621 1
129.0698 C10H9+ 2 129.0699 -0.54
131.0856 C10H11+ 1 131.0855 0.18
132.9606 C5H3Cl2+ 1 132.9606 -0.08
133.1011 C10H13+ 2 133.1012 -0.28
138.0103 C7H5ClN+ 2 138.0105 -1.2
139.0183 C7H6ClN+ 2 139.0183 -0.31
141.0692 C3H13N2O2S+ 2 141.0692 0.15
142.0776 C11H10+ 2 142.0777 -1
143.0855 C11H11+ 2 143.0855 -0.02
145.1011 C11H13+ 2 145.1012 -0.2
147.1169 C11H15+ 1 147.1168 0.66
152.0025 C8H5ClO+ 2 152.0023 0.77
153.0101 C8H6ClO+ 3 153.0102 -0.22
155.0855 C12H11+ 2 155.0855 -0.01
157.1014 C12H13+ 1 157.1012 1.46
158.0728 C11H10O+ 2 158.0726 0.94
158.9763 C7H5Cl2+ 1 158.9763 0.1
159.1167 C12H15+ 2 159.1168 -0.55
159.9841 C7H6Cl2+ 1 159.9841 -0.18
160.9555 C6H3Cl2O+ 2 160.9555 -0.49
161.132 C12H17+ 1 161.1325 -2.99
161.9633 C6H4Cl2O+ 2 161.9634 -0.38
166.0054 C8H5ClNO+ 4 166.0054 0.02
166.9216 C5H2Cl3+ 1 166.9217 -0.43
167.0132 C8H6ClNO+ 4 167.0132 -0.15
169.1011 C13H13+ 2 169.1012 -0.5
169.9681 Cl2H8N2O2S+ 3 169.9678 1.89
171.1164 C5H19N2O2S+ 2 171.1162 1.38
173.987 C7H6Cl2N+ 3 173.9872 -0.86
174.9711 C7H5Cl2O+ 2 174.9712 -0.46
178.966 C6H5Cl2O2+ 2 178.9661 -0.37
179.9296 C6H3Cl3+ 1 179.9295 0.42
182.1085 C6H18N2O2S+ 2 182.1084 1.06
183.117 C14H15+ 2 183.1168 0.92
187.9789 C8H6Cl2O+ 3 187.979 -0.58
192.9369 C7H4Cl3+ 2 192.9373 -2.13
194.9164 C6H2Cl3O+ 1 194.9166 -0.72
196.9322 C6H4Cl3O+ 1 196.9322 -0.15
203.1279 C10H19O4+ 1 203.1278 0.49
206.928 C3H5Cl2O4S+ 3 206.928 -0.02
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
53.0022 11525.3 48
53.0385 1102.5 4
55.0178 1217.1 5
55.0542 9381.1 39
56.0495 33782.1 141
57.0334 1251 5
57.0573 6940.5 29
57.0698 2298.2 9
58.0651 1827.8 7
58.9949 2284.1 9
59.0491 1463 6
60.0444 15859.5 66
60.0808 6613.4 27
67.0542 18828.3 79
68.0495 1743.5 7
69.0698 19628.2 82
70.0287 237793 999
70.0651 173805 730
71.0364 1632.1 6
71.0491 2382.1 10
71.0857 1078.4 4
72.0443 4975.3 20
74.0058 8654 36
76.0215 2268 9
79.0524 1232.8 5
79.0542 17800.9 74
81.0699 24808 104
82.9449 1387.5 5
83.0491 6284.2 26
83.0855 2402.9 10
84.0809 4828.6 20
85.0285 2470.6 10
86.9898 1848.7 7
88.0215 5279.7 22
88.0394 4834.2 20
91.0542 19952.2 83
93.0699 16523.7 69
95.0492 9077 38
95.0855 16399.8 68
97.0648 3013.8 12
98.06 6355.8 26
98.9841 17865.2 75
101.0597 4767 20
102.0371 2000.6 8
104.0164 1728.8 7
105.0699 22541.4 94
107.0855 13670.9 57
109.0649 1624.9 6
109.1012 3003.4 12
111.0439 1689.5 7
115.0539 2140 8
117.0697 5670.1 23
119.0855 13714.2 57
120.0115 1393.6 5
121.1012 2875.8 12
122.9995 2874.3 12
125.0152 4909.4 20
128.0622 1817.8 7
129.0698 2687.9 11
131.0856 9173.4 38
132.9606 13945.9 58
133.1011 5575.3 23
138.0103 3071.4 12
139.0183 2575.3 10
141.0692 1274.7 5
142.0776 1909.1 8
143.0855 6078.9 25
145.1011 7326.5 30
147.1169 3014.1 12
152.0025 1596.9 6
153.0101 1300.2 5
155.0855 1820.8 7
157.1014 2858.3 12
158.0728 1240.5 5
158.9763 19244.7 80
159.1167 2218.3 9
159.9841 5146.7 21
160.9555 9377.1 39
161.132 1762.4 7
161.9633 36321 152
166.0054 1499.8 6
166.9216 66600.6 279
167.0132 5355.1 22
169.1011 1353.4 5
169.9681 1548 6
171.1164 1626.4 6
173.987 5747.2 24
174.9711 9765.8 41
178.966 1768.9 7
179.9296 13979.9 58
182.1085 1432.3 6
183.117 1776.9 7
187.9789 7848 32
192.9369 2478.9 10
194.9164 39817.2 167
196.9322 14082.2 59
203.1279 1224.8 5
206.928 1666.1 6
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