ACCESSION: MSBNK-Eawag_Additional_Specs-ET200701
RECORD_TITLE: PRZ_M325; LC-ESI-QFT; MS2; CE: 35; 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 2007
CH$NAME: PRZ_M325
CH$NAME: Urea, N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-
CH$NAME: 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C12H15Cl3N2O2
CH$EXACT_MASS: 324.0199
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(N)=O
CH$IUPAC: InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18)
CH$LINK: CAS
139520-94-8
CH$LINK: PUBCHEM
CID:1475957
CH$LINK: INCHIKEY
MPNJTIZLDHWBFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1217696
CH$LINK: COMPTOX
DTXSID10363092
AC$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 35 (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$CHROMATOGRAPHY: RETENTION_TIME 17.2 min
AC$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$FOCUSED_ION: BASE_PEAK 277.1798
MS$FOCUSED_ION: PRECURSOR_M/Z 325.0272
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$SPLASH: splash10-0040-8970000000-22f788175d09f94f4dd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.05
69.0699 C5H9+ 1 69.0699 0.83
70.0288 C3H4NO+ 1 70.0287 0.9
70.0652 C4H8N+ 1 70.0651 0.78
71.0492 C4H7O+ 1 71.0491 1.05
71.0856 C5H11+ 1 71.0855 0.61
72.0808 C4H10N+ 1 72.0808 0.33
79.0542 C6H7+ 1 79.0542 0.23
81.0699 C6H9+ 1 81.0699 0.49
83.0492 C5H7O+ 1 83.0491 0.72
83.0855 C6H11+ 1 83.0855 0.25
85.0285 C4H5O2+ 2 85.0284 1.66
85.0648 C5H9O+ 1 85.0648 -0.32
85.0885 C5H11N+ 1 85.0886 -0.66
85.1012 C6H13+ 1 85.1012 0.48
86.0964 C5H12N+ 1 86.0964 0.15
87.0553 C3H7N2O+ 1 87.0553 -0.24
89.0595 C4H9O2+ 1 89.0597 -2.5
91.0543 C7H7+ 1 91.0542 0.4
93.0698 C7H9+ 1 93.0699 -1.06
95.0492 C6H7O+ 2 95.0491 0.81
95.0857 C7H11+ 1 95.0855 1.37
97.0648 C6H9O+ 2 97.0648 0.4
97.1013 C7H13+ 1 97.1012 0.94
99.0441 C5H7O2+ 2 99.0441 0.89
99.0805 C6H11O+ 2 99.0804 0.5
101.0599 C5H9O2+ 2 101.0597 1.66
101.071 C4H9N2O+ 1 101.0709 0.65
105.0699 C8H9+ 1 105.0699 0.2
107.0494 C7H7O+ 2 107.0491 2.13
107.0855 C8H11+ 1 107.0855 0.06
109.0649 C7H9O+ 2 109.0648 1.42
109.1012 C8H13+ 1 109.1012 -0.12
111.0442 C6H7O2+ 2 111.0441 0.89
111.0805 C7H11O+ 2 111.0804 0.81
111.1169 C8H15+ 1 111.1168 0.74
117.0699 C9H9+ 1 117.0699 0.62
119.0492 C8H7O+ 2 119.0491 0.81
119.0855 C9H11+ 1 119.0855 -0.16
121.0649 C8H9O+ 2 121.0648 0.84
121.1012 C9H13+ 1 121.1012 0.21
123.0442 C7H7O2+ 2 123.0441 1.03
123.0804 C8H11O+ 2 123.0804 -0.03
123.1166 C9H15+ 1 123.1168 -1.77
125.06 C4H12ClNO+ 2 125.0602 -1.37
125.0962 C8H13O+ 2 125.0961 1.11
126.0219 C8H2N2+ 1 126.0212 4.99
127.075 C7H11O2+ 1 127.0754 -2.5
129.1023 C6H13N2O+ 1 129.1022 0.14
131.0855 C10H11+ 1 131.0855 -0.45
133.1011 C10H13+ 1 133.1012 -0.56
135.0805 C9H11O+ 2 135.0804 0.3
135.1169 C10H15+ 1 135.1168 0.58
137.0962 C9H13O+ 2 137.0961 0.51
139.0754 C8H11O2+ 2 139.0754 0.11
139.1117 C9H15O+ 1 139.1117 -0.61
141.0908 C8H13O2+ 2 141.091 -1.3
143.0857 C11H11+ 1 143.0855 0.96
145.101 C11H13+ 1 145.1012 -1.04
147.1169 C11H15+ 1 147.1168 0.26
149.0964 C7H16ClN+ 2 149.0966 -1.29
151.0755 C9H11O2+ 2 151.0754 0.74
151.1117 C10H15O+ 1 151.1117 -0.12
153.0552 C5H12ClNO2+ 2 153.0551 0.44
153.0909 C9H13O2+ 2 153.091 -0.42
155.1067 C9H15O2+ 1 155.1067 0.42
159.1169 C12H15+ 1 159.1168 0.16
161.0961 C11H13O+ 2 161.0961 0.15
163.0752 C10H11O2+ 2 163.0754 -0.72
163.1117 C11H15O+ 1 163.1117 -0.11
167.0704 C6H14ClNO2+ 1 167.0708 -2.15
169.0861 C6H16ClNO2+ 1 169.0864 -2.04
175.1118 C12H15O+ 1 175.1117 0.07
179.1064 C11H15O2+ 1 179.1067 -1.38
191.1063 C12H15O2+ 1 191.1067 -1.72
194.9167 C6H2Cl3O+ 1 194.9166 0.71
195.0652 C7H14ClNO3+ 2 195.0657 -2.6
205.1216 C11H15N3O+ 1 205.121 3.04
207.1024 C12H15O3+ 1 207.1016 3.81
222.9478 C8H6Cl3O+ 1 222.9479 -0.18
239.9743 C8H9Cl3NO+ 2 239.9744 -0.36
246.0439 C11H14Cl2NO+ 1 246.0447 -3.41
252.0323 C10H14Cl2O3+ 1 252.0315 3.37
265.9533 C9H7Cl3NO2+ 1 265.9537 -1.57
282.0213 C11H15Cl3NO+ 1 282.0214 -0.3
308.0008 C12H13Cl3NO2+ 1 308.0006 0.54
325.0268 C12H16Cl3N2O2+ 1 325.0272 -1.06
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
67.0543 10363.1 24
69.0699 26887.5 63
70.0288 10072.4 23
70.0652 4488.3 10
71.0492 7056.5 16
71.0856 15511.8 36
72.0808 34880 82
79.0542 7753.8 18
81.0699 22204.9 52
83.0492 1532.8 3
83.0855 20461.3 48
85.0285 1248.8 2
85.0648 4880.6 11
85.0885 1537.3 3
85.1012 9271.9 22
86.0964 240582.9 572
87.0553 22493 53
89.0595 1547.3 3
91.0543 2714.1 6
93.0698 12760.2 30
95.0492 1644.1 3
95.0857 22834.2 54
97.0648 7610.7 18
97.1013 20467.1 48
99.0441 2175.2 5
99.0805 2328.6 5
101.0599 2079 4
101.071 2402.3 5
105.0699 24527.3 58
107.0494 1295.3 3
107.0855 12818.9 30
109.0649 8818 20
109.1012 17356.7 41
111.0442 5676.4 13
111.0805 2371.6 5
111.1169 5347 12
117.0699 1286.9 3
119.0492 17368.6 41
119.0855 6032.1 14
121.0649 1429.8 3
121.1012 21425.6 50
123.0442 1640.2 3
123.0804 12057.6 28
123.1166 5349.2 12
125.06 1477.5 3
125.0962 4245.8 10
126.0219 2154.3 5
127.075 1138.7 2
129.1023 274409 652
131.0855 5485.9 13
133.1011 5804.7 13
135.0805 6686.1 15
135.1169 15355.8 36
137.0962 7515.7 17
139.0754 2239 5
139.1117 2469.7 5
141.0908 1234.4 2
143.0857 8597.1 20
145.101 7956 18
147.1169 6458 15
149.0964 2804.9 6
151.0755 1197 2
151.1117 4195 9
153.0552 1448.8 3
153.0909 4188.1 9
155.1067 2139.4 5
159.1169 6273.1 14
161.0961 6447.8 15
163.0752 1798.6 4
163.1117 5715.9 13
167.0704 1613.9 3
169.0861 2647.1 6
175.1118 2070 4
179.1064 2357 5
191.1063 1219.9 2
194.9167 1155.4 2
195.0652 5719 13
205.1216 1684.5 4
207.1024 1319.7 3
222.9478 6012.6 14
239.9743 9080 21
246.0439 2021.9 4
252.0323 1162.9 2
265.9533 1897.7 4
282.0213 420167.9 999
308.0008 5901.8 14
325.0268 13529.8 32
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