ACCESSION: MSBNK-Eawag_Additional_Specs-ET201505
RECORD_TITLE: PRZ_M310; 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 2015
CH$NAME: PRZ_M310
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H14Cl3NO2
CH$EXACT_MASS: 309.0090
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O
CH$IUPAC: InChI=1S/C12H14Cl3NO2/c1-2-3-16(8-17)4-5-18-12-10(14)6-9(13)7-11(12)15/h6-8H,2-5H2,1H3
CH$LINK: INCHIKEY
UYGPHUXNXJCWGM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34451941
CH$LINK: COMPTOX
DTXSID00891617
CH$LINK: PUBCHEM
CID:133052773
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 16.8 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 267.1229
MS$FOCUSED_ION: PRECURSOR_M/Z 310.0163
MS$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: splash10-05fu-9400000000-0c8f63e1896813ec321f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.94
53.0387 C4H5+ 1 53.0386 2.92
55.0179 C3H3O+ 1 55.0178 1.37
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 -0.13
57.0334 C3H5O+ 1 57.0335 -1.91
57.0699 C4H9+ 1 57.0699 0.43
58.0288 C2H4NO+ 1 58.0287 0.68
58.0651 C3H8N+ 1 58.0651 0.21
59.0491 C3H7O+ 1 59.0491 0.13
65.0386 C5H5+ 1 65.0386 0.28
67.0542 C5H7+ 1 67.0542 0.13
69.0334 C4H5O+ 1 69.0335 -1.24
69.0699 C5H9+ 1 69.0699 0.41
70.0288 C3H4NO+ 1 70.0287 1.2
70.0651 C4H8N+ 1 70.0651 -0.33
71.0492 C4H7O+ 1 71.0491 0.75
71.0855 C5H11+ 1 71.0855 0.1
72.0444 C3H6NO+ 1 72.0444 -0.14
72.0808 C4H10N+ 1 72.0808 0.49
79.0542 C6H7+ 1 79.0542 0.18
81.0336 C5H5O+ 2 81.0335 1.24
81.0699 C6H9+ 1 81.0699 0.67
83.0492 C5H7O+ 1 83.0491 0.48
83.0855 C6H11+ 1 83.0855 -0.17
84.0443 C4H6NO+ 1 84.0444 -1.19
84.0809 C5H10N+ 1 84.0808 1.07
85.0284 C4H5O2+ 1 85.0284 0.16
86.0601 C4H8NO+ 1 86.06 0.18
86.0964 C5H12N+ 1 86.0964 -0.45
87.0442 C4H7O2+ 2 87.0441 1.48
91.0543 C7H7+ 1 91.0542 0.7
93.07 C7H9+ 1 93.0699 0.94
94.0733 C2H10N2O2+ 1 94.0737 -3.58
95.0492 C6H7O+ 2 95.0491 0.21
95.0855 C7H11+ 1 95.0855 0.12
96.0889 C2H12N2O2+ 1 96.0893 -4.62
97.0648 C6H9O+ 2 97.0648 0.29
98.9841 CH4ClO3+ 1 98.9843 -2.17
100.0757 C5H10NO+ 1 100.0757 0.39
101.0598 C5H9O2+ 2 101.0597 0.54
103.0542 C8H7+ 1 103.0542 -0.22
105.07 C8H9+ 1 105.0699 0.78
106.0733 C3H10N2O2+ 1 106.0737 -3.64
107.0492 C7H7O+ 2 107.0491 0.19
107.0855 C8H11+ 1 107.0855 -0.03
108.0888 C3H12N2O2+ 1 108.0893 -4.5
109.0648 C7H9O+ 2 109.0648 -0.18
109.1013 C8H13+ 1 109.1012 1.42
110.0681 C2H10N2O3+ 1 110.0686 -4.36
111.0441 C6H7O2+ 2 111.0441 0.73
114.0915 C6H12NO+ 1 114.0913 1.24
115.039 C2H10ClNO2+ 1 115.0395 -4.18
115.0543 C9H7+ 1 115.0542 0.21
116.0577 C4H8N2O2+ 1 116.058 -2.57
117.0697 C9H9+ 1 117.0699 -1.88
119.049 C8H7O+ 2 119.0491 -0.89
119.0604 C7H7N2+ 1 119.0604 -0.14
119.0855 C9H11+ 1 119.0855 -0.25
120.0524 C3H8N2O3+ 1 120.0529 -4.14
120.089 C4H12N2O2+ 1 120.0893 -2.94
121.0648 C8H9O+ 2 121.0648 0.44
121.1013 C9H13+ 1 121.1012 1.07
123.044 C7H7O2+ 2 123.0441 -0.31
128.0619 C10H8+ 1 128.0621 -1.5
129.0655 C5H9N2O2+ 1 129.0659 -2.71
129.0699 C10H9+ 1 129.0699 0.17
130.0778 C10H10+ 1 130.0777 0.88
131.0855 C10H11+ 1 131.0855 -0.4
133.1012 C10H13+ 1 133.1012 0.06
134.1045 C5H14N2O2+ 1 134.105 -3.62
137.0598 C8H9O2+ 2 137.0597 0.41
141.0694 C11H9+ 1 141.0699 -3.06
142.0783 C11H10+ 1 142.0777 4.05
143.086 C11H11+ 1 143.0855 3.18
145.1012 C11H13+ 1 145.1012 0.32
149.0234 C5H8ClNO2+ 1 149.0238 -2.73
149.0963 C10H13O+ 1 149.0961 1.24
157.0886 C11H11N+ 1 157.0886 -0.27
158.0964 C11H12N+ 1 158.0964 0.03
161.0913 C6H13N2O3+ 1 161.0921 -4.86
161.9634 C6H4Cl2O+ 2 161.9634 -0.1
166.9216 C5H2Cl3+ 1 166.9217 -0.15
203.0813 C11H11N2O2+ 2 203.0815 -1.23
216.0891 C12H12N2O2+ 2 216.0893 -0.97
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0023 905.2 13
53.0387 1241.4 18
55.0179 6373.6 93
55.0542 9860.9 144
56.0495 2447.4 35
57.0334 1199.3 17
57.0699 14779.3 217
58.0288 1770 26
58.0651 25205.3 370
59.0491 6189 90
65.0386 1383.6 20
67.0542 27195.8 399
69.0334 1028.8 15
69.0699 10371.2 152
70.0288 5227.2 76
70.0651 15707.9 230
71.0492 10745.9 157
71.0855 2430.1 35
72.0444 67995.8 999
72.0808 11943.1 175
79.0542 28478.5 418
81.0336 4848.6 71
81.0699 25703.6 377
83.0492 6235.4 91
83.0855 1482.2 21
84.0443 1010 14
84.0809 2206.9 32
85.0284 6730.3 98
86.0601 22928.7 336
86.0964 4045 59
87.0442 2524.6 37
91.0543 39028.4 573
93.07 15980.8 234
94.0733 1823.2 26
95.0492 15510.8 227
95.0855 12601.6 185
96.0889 1007.7 14
97.0648 2062.5 30
98.9841 1286.8 18
100.0757 14159.9 208
101.0598 4852.6 71
103.0542 1939.6 28
105.07 30056.9 441
106.0733 11379.6 167
107.0492 5725.4 84
107.0855 4834.7 71
108.0888 1566.5 23
109.0648 9894.6 145
109.1013 4503.2 66
110.0681 1593.3 23
111.0441 1048.5 15
114.0915 7237 106
115.039 1301.1 19
115.0543 1981.8 29
116.0577 1327.7 19
117.0697 7834.6 115
119.049 9377 137
119.0604 1670.9 24
119.0855 6879.8 101
120.0524 4127.9 60
120.089 1100.7 16
121.0648 1490.3 21
121.1013 1689.2 24
123.044 1639.8 24
128.0619 2382.6 35
129.0655 1514.1 22
129.0699 6286.8 92
130.0778 1767.8 25
131.0855 7451.5 109
133.1012 4123.2 60
134.1045 2036.9 29
137.0598 1563.9 22
141.0694 3556.8 52
142.0783 1681.5 24
143.086 1752.4 25
145.1012 1926.5 28
149.0234 2077.4 30
149.0963 4746.9 69
157.0886 1134.9 16
158.0964 1928.2 28
161.0913 1287.1 18
161.9634 2066.5 30
166.9216 1853.2 27
203.0813 3872 56
216.0891 2229.9 32
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