ACCESSION: MSBNK-Eawag_Additional_Specs-ET201502
RECORD_TITLE: PRZ_M310; LC-ESI-QFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal)
AC$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: splash10-03di-3928000000-4923b2cbb5a4b508ccca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 1.23
59.0492 C3H7O+ 1 59.0491 0.58
60.0444 C2H6NO+ 1 60.0444 -0.49
60.0808 C3H10N+ 1 60.0808 0.96
67.0543 C5H7+ 1 67.0542 0.7
69.0699 C5H9+ 1 69.0699 0.97
70.0288 C3H4NO+ 1 70.0287 0.77
70.0651 C4H8N+ 1 70.0651 -0.11
71.0855 C5H11+ 1 71.0855 -0.12
72.0444 C3H6NO+ 1 72.0444 0.29
72.0808 C4H10N+ 1 72.0808 1.02
79.0542 C6H7+ 1 79.0542 -0.88
81.0699 C6H9+ 1 81.0699 0.01
83.0492 C5H7O+ 1 83.0491 0.58
83.0856 C6H11+ 1 83.0855 1.11
85.0285 C4H5O2+ 2 85.0284 1.15
85.0886 C5H11N+ 1 85.0886 0.17
85.1012 C6H13+ 1 85.1012 0.58
86.0965 C5H12N+ 1 86.0964 0.35
87.0442 C4H7O2+ 2 87.0441 2.18
91.0542 C7H7+ 1 91.0542 -0.14
93.0699 C7H9+ 1 93.0699 0.61
95.0856 C7H11+ 1 95.0855 0.92
97.065 C6H9O+ 2 97.0648 2.41
99.0804 C6H11O+ 1 99.0804 -0.1
100.0757 C5H10NO+ 1 100.0757 0.47
101.0598 C5H9O2+ 2 101.0597 0.84
103.0755 C5H11O2+ 2 103.0754 1.82
105.0701 C8H9+ 1 105.0699 1.66
106.0733 C3H10N2O2+ 1 106.0737 -3.49
107.0492 C7H7O+ 2 107.0491 0.54
107.0858 C8H11+ 1 107.0855 2.32
109.1012 C8H13+ 1 109.1012 0.58
110.1045 C3H14N2O2+ 1 110.105 -4.71
111.0441 C6H7O2+ 2 111.0441 0.25
114.0914 C6H12NO+ 1 114.0913 0.57
115.039 C2H10ClNO2+ 1 115.0395 -4.18
117.07 C9H9+ 1 117.0699 1.18
119.0452 C3H7N2O3+ 2 119.0451 0.28
119.0492 C8H7O+ 2 119.0491 0.52
119.0854 C9H11+ 1 119.0855 -0.89
120.0525 C3H8N2O3+ 1 120.0529 -3.63
121.1012 C9H13+ 1 121.1012 0.37
123.0806 C8H11O+ 2 123.0804 1.54
123.117 C9H15+ 1 123.1168 1.41
125.0959 C8H13O+ 1 125.0961 -1.7
127.1119 C8H15O+ 1 127.1117 1.44
129.994 CH6Cl2N3+ 1 129.9933 4.81
131.0856 C10H11+ 1 131.0855 0.88
133.0645 C9H9O+ 1 133.0648 -2.28
133.1012 C10H13+ 1 133.1012 -0.17
135.1168 C10H15+ 1 135.1168 -0.51
137.0963 C9H13O+ 1 137.0961 1.57
139.0753 C8H11O2+ 2 139.0754 -0.68
141.9936 C2H6Cl2N3+ 1 141.9933 1.85
145.1013 C11H13+ 1 145.1012 1.17
146.1046 C6H14N2O2+ 1 146.105 -2.31
147.0804 C10H11O+ 2 147.0804 -0.01
147.117 C11H15+ 1 147.1168 0.97
149.0234 C5H8ClNO2+ 1 149.0238 -2.63
149.0962 C10H13O+ 1 149.0961 1.03
153.0911 C9H13O2+ 1 153.091 0.9
153.1023 C8H13N2O+ 1 153.1022 0.58
159.1168 C12H15+ 1 159.1168 -0.17
161.0961 C11H13O+ 1 161.0961 0.29
163.1117 C11H15O+ 1 163.1117 -0.16
165.0909 C10H13O2+ 1 165.091 -0.36
170.0858 C10H15Cl+ 1 170.0857 0.45
171.1014 C9H15O3+ 1 171.1016 -0.93
173.0959 C12H13O+ 1 173.0961 -1
174.0994 C7H14N2O3+ 1 174.0999 -2.94
175.112 C12H15O+ 1 175.1117 1.73
177.0909 C11H13O2+ 1 177.091 -0.54
179.1066 C11H15O2+ 1 179.1067 -0.52
181.0862 C10H13O3+ 1 181.0859 1.66
191.1068 C12H15O2+ 1 191.1067 0.71
222.9481 C8H6Cl3O+ 1 222.9479 0.98
239.9743 C8H9Cl3NO+ 2 239.9744 -0.37
244.0292 C11H12Cl2NO+ 1 244.029 0.7
282.0215 C11H15Cl3NO+ 1 282.0214 0.62
310.0164 C12H15Cl3NO2+ 1 310.0163 0.28
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
57.0699 5026.1 10
59.0492 1898.4 4
60.0444 1777.6 3
60.0808 1590.7 3
67.0543 2188.4 4
69.0699 2561.4 5
70.0288 15434.9 32
70.0651 18774.5 40
71.0855 2311.8 4
72.0444 37009.2 79
72.0808 5269.3 11
79.0542 1221.3 2
81.0699 8106.8 17
83.0492 1214.8 2
83.0856 2455.7 5
85.0285 8314 17
85.0886 5368.1 11
85.1012 5935.4 12
86.0965 35993.4 76
87.0442 1988.8 4
91.0542 1270.1 2
93.0699 2878.3 6
95.0856 7035.4 15
97.065 8230.3 17
99.0804 2813.4 6
100.0757 5551.4 11
101.0598 40894.8 87
103.0755 2455.8 5
105.0701 14247.1 30
106.0733 4751.6 10
107.0492 1232.4 2
107.0858 2220.9 4
109.1012 6539.4 13
110.1045 1206.3 2
111.0441 1274.4 2
114.0914 255381.7 545
115.039 17892.1 38
117.07 1160.1 2
119.0452 1961.1 4
119.0492 26446.1 56
119.0854 1768.4 3
120.0525 12924.1 27
121.1012 4861.3 10
123.0806 1650 3
123.117 2471.4 5
125.0959 10654.9 22
127.1119 2450.9 5
129.994 1201.1 2
131.0856 5039.7 10
133.0645 1270.3 2
133.1012 1719.3 3
135.1168 1450.7 3
137.0963 2054.8 4
139.0753 1159.8 2
141.9936 5101.2 10
145.1013 7179.3 15
146.1046 7324.8 15
147.0804 1701 3
147.117 2005.1 4
149.0234 6512.6 13
149.0962 5913.8 12
153.0911 2161.2 4
153.1023 1650 3
159.1168 2760.6 5
161.0961 2049.3 4
163.1117 2737.8 5
165.0909 1287.6 2
170.0858 2024 4
171.1014 1301.8 2
173.0959 8763.7 18
174.0994 9407.2 20
175.112 1963.2 4
177.0909 1317.9 2
179.1066 4182.1 8
181.0862 1582.3 3
191.1068 2804.5 5
222.9481 1324.5 2
239.9743 1920.4 4
244.0292 1843.4 3
282.0215 148121.2 316
310.0164 467768.2 999
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