ACCESSION: MSBNK-Eawag_Additional_Specs-ET201503
RECORD_TITLE: PRZ_M310; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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-6911000000-df7c84f978a804be6855
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.79
55.0542 C4H7+ 1 55.0542 0.39
57.0336 C3H5O+ 1 57.0335 1.17
57.0699 C4H9+ 1 57.0699 1.03
58.0651 C3H8N+ 1 58.0651 -0.25
59.0492 C3H7O+ 1 59.0491 0.65
60.0444 C2H6NO+ 1 60.0444 0.97
67.0542 C5H7+ 1 67.0542 0.24
69.0699 C5H9+ 1 69.0699 0.3
70.0288 C3H4NO+ 1 70.0287 0.33
70.0652 C4H8N+ 1 70.0651 0.76
71.0492 C4H7O+ 1 71.0491 1.07
71.0855 C5H11+ 1 71.0855 0.1
72.0444 C3H6NO+ 1 72.0444 0.08
72.0808 C4H10N+ 1 72.0808 0.38
79.0542 C6H7+ 1 79.0542 -0.49
81.0699 C6H9+ 1 81.0699 0.29
82.0734 CH10N2O2+ 1 82.0737 -3.81
83.0492 C5H7O+ 1 83.0491 0.67
83.0855 C6H11+ 1 83.0855 -0.17
85.0285 C4H5O2+ 1 85.0284 0.7
85.0648 C5H9O+ 1 85.0648 0.51
85.0887 C5H11N+ 1 85.0886 1.43
85.1013 C6H13+ 1 85.1012 1.03
86.0601 C4H8NO+ 1 86.06 1.07
86.0965 C5H12N+ 1 86.0964 0.35
87.0442 C4H7O2+ 2 87.0441 2.09
91.0542 C7H7+ 1 91.0542 -0.31
93.07 C7H9+ 1 93.0699 1.27
95.0492 C6H7O+ 2 95.0491 0.13
95.0856 C7H11+ 1 95.0855 0.44
96.089 C2H12N2O2+ 1 96.0893 -3.11
97.0648 C6H9O+ 2 97.0648 0.05
97.1013 C7H13+ 1 97.1012 1.3
98.9845 CH4ClO3+ 1 98.9843 1.22
99.0806 C6H11O+ 2 99.0804 1.9
100.0757 C5H10NO+ 1 100.0757 0.39
101.0598 C5H9O2+ 2 101.0597 0.54
103.0754 C5H11O2+ 2 103.0754 0.49
105.0699 C8H9+ 1 105.0699 -0.09
106.0733 C3H10N2O2+ 1 106.0737 -3.13
107.0493 C7H7O+ 2 107.0491 1.61
107.0855 C8H11+ 1 107.0855 0.18
109.1012 C8H13+ 1 109.1012 0.44
110.1047 C3H14N2O2+ 1 110.105 -2.63
111.0441 C6H7O2+ 2 111.0441 0.59
111.0806 C7H11O+ 2 111.0804 1.75
113.096 C7H13O+ 1 113.0961 -1.11
114.0914 C6H12NO+ 1 114.0913 0.5
115.0389 C2H10ClNO2+ 1 115.0395 -4.84
117.07 C9H9+ 1 117.0699 1.05
119.0492 C8H7O+ 2 119.0491 0.27
119.0856 C9H11+ 1 119.0855 0.45
120.0527 C3H8N2O3+ 1 120.0529 -2.36
120.0888 C4H12N2O2+ 1 120.0893 -4.27
121.0648 C8H9O+ 2 121.0648 0.32
121.1012 C9H13+ 1 121.1012 -0.13
122.1044 C4H14N2O2+ 1 122.105 -4.71
123.0805 C8H11O+ 2 123.0804 0.12
123.1168 C9H15+ 1 123.1168 -0.39
124.0839 C3H12N2O3+ 1 124.0842 -2.62
125.0595 C7H9O2+ 1 125.0597 -2
125.0962 C8H13O+ 1 125.0961 0.62
126.0994 C3H14N2O3+ 1 126.0999 -3.97
127.1117 C8H15O+ 1 127.1117 -0.6
129.0698 C10H9+ 1 129.0699 -0.42
131.0858 C10H11+ 1 131.0855 2.05
132.0887 C5H12N2O2+ 1 132.0893 -4.48
133.0647 C9H9O+ 2 133.0648 -0.33
133.1013 C10H13+ 1 133.1012 0.63
134.097 C9H12N+ 1 134.0964 4.29
135.0802 C9H11O+ 1 135.0804 -1.68
135.1168 C10H15+ 1 135.1168 -0.28
137.0598 C8H9O2+ 2 137.0597 0.75
137.0959 C9H13O+ 1 137.0961 -1.54
139.0754 C8H11O2+ 2 139.0754 0.53
143.0856 C11H11+ 1 143.0855 0.52
145.0648 C10H9O+ 2 145.0648 0.28
145.1013 C11H13+ 1 145.1012 0.64
146.1046 C6H14N2O2+ 1 146.105 -2.42
147.0804 C10H11O+ 2 147.0804 -0.43
147.117 C11H15+ 1 147.1168 1.07
149.0234 C5H8ClNO2+ 1 149.0238 -2.73
149.0962 C10H13O+ 1 149.0961 0.73
151.0752 C9H11O2+ 2 151.0754 -0.82
151.1119 C10H15O+ 1 151.1117 1.34
153.1021 C8H13N2O+ 1 153.1022 -1.21
157.1015 C12H13+ 1 157.1012 1.94
159.0807 C11H11O+ 2 159.0804 1.52
159.117 C12H15+ 1 159.1168 1.08
161.0597 C10H9O2+ 2 161.0597 0.15
161.0962 C11H13O+ 1 161.0961 0.38
163.1119 C11H15O+ 1 163.1117 0.68
167.1066 C10H15O2+ 1 167.1067 -0.15
170.0857 C10H15Cl+ 1 170.0857 0.09
173.0962 C12H13O+ 1 173.0961 0.58
174.0992 C7H14N2O3+ 1 174.0999 -4.17
175.1116 C12H15O+ 1 175.1117 -0.97
177.091 C11H13O2+ 1 177.091 0.23
180.1015 C10H14NO2+ 1 180.1019 -2.44
181.0858 C10H13O3+ 1 181.0859 -0.87
191.107 C12H15O2+ 1 191.1067 1.75
209.1168 C10H15N3O2+ 1 209.1159 4.27
222.9483 C8H6Cl3O+ 1 222.9479 1.87
239.9746 C8H9Cl3NO+ 2 239.9744 0.9
282.0215 C11H15Cl3NO+ 1 282.0214 0.41
310.0163 C12H15Cl3NO2+ 1 310.0163 0.18
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
55.0179 2585.7 9
55.0542 931.3 3
57.0336 1094.2 4
57.0699 7321.9 27
58.0651 9911.8 36
59.0492 10157.7 37
60.0444 2073 7
67.0542 9153.1 33
69.0699 10771.8 39
70.0288 17281.9 64
70.0652 22761.6 84
71.0492 1763.9 6
71.0855 8266.8 30
72.0444 125129 464
72.0808 9815.8 36
79.0542 7980.2 29
81.0699 18661.7 69
82.0734 1738.2 6
83.0492 2369.8 8
83.0855 7360.2 27
85.0285 19470.1 72
85.0648 3897.3 14
85.0887 4157 15
85.1013 5611.3 20
86.0601 10792.6 40
86.0965 66969.6 248
87.0442 2292.9 8
91.0542 2625.3 9
93.07 9249.3 34
95.0492 2242.9 8
95.0856 15965.4 59
96.089 2257.7 8
97.0648 8423.8 31
97.1013 9143.3 33
98.9845 1374.8 5
99.0806 1359.6 5
100.0757 24535 91
101.0598 36071.8 133
103.0754 1311 4
105.0699 22891.9 84
106.0733 8560.2 31
107.0493 2477 9
107.0855 7960 29
109.1012 15735.6 58
110.1047 1622.1 6
111.0441 2126.1 7
111.0806 1554.8 5
113.096 2235.2 8
114.0914 269117 999
115.0389 15965.9 59
117.07 2740.1 10
119.0492 20423.8 75
119.0856 5781.7 21
120.0527 12119.4 44
120.0888 1205.9 4
121.0648 1791.9 6
121.1012 7384 27
122.1044 1913.5 7
123.0805 1883.1 6
123.1168 4304.6 15
124.0839 1435.9 5
125.0595 1056.8 3
125.0962 8838.1 32
126.0994 1714.3 6
127.1117 6307 23
129.0698 2298.3 8
131.0858 7996.4 29
132.0887 1610.9 5
133.0647 1898.7 7
133.1013 5790.1 21
134.097 1117.1 4
135.0802 1640.4 6
135.1168 5598.3 20
137.0598 1897.8 7
137.0959 2108.4 7
139.0754 1540.1 5
143.0856 2569.9 9
145.0648 4392.5 16
145.1013 11418.2 42
146.1046 7197.6 26
147.0804 4381.8 16
147.117 2519.9 9
149.0234 4755.7 17
149.0962 8002.3 29
151.0752 1234.5 4
151.1119 3816.4 14
153.1021 7990.3 29
157.1015 1614.7 5
159.0807 1243.7 4
159.117 1541.3 5
161.0597 1764.4 6
161.0962 5162.2 19
163.1119 4578.3 16
167.1066 1604.1 5
170.0857 6186.1 22
173.0962 1626.6 6
174.0992 4515.4 16
175.1116 1834.1 6
177.091 1522.7 5
180.1015 1409.5 5
181.0858 2105.6 7
191.107 4689.6 17
209.1168 2159.9 8
222.9483 1547.9 5
239.9746 1686.9 6
282.0215 91207.4 338
310.0163 73408.5 272
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