ACCESSION: MSBNK-Eawag_Additional_Specs-ET200703
RECORD_TITLE: PRZ_M325; LC-ESI-QFT; MS2; CE: 50; 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 50 (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$SPLASH: splash10-002r-9600000000-4ef8596536881af41ea4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 ClH4N+ 1 53.0027 0.32
60.081 C3H10N+ 1 60.0808 3.18
67.0544 C5H7+ 1 67.0542 2.08
69.0699 C5H9+ 1 69.0699 1.05
70.0288 C3H4NO+ 1 70.0287 0.68
70.0651 C4H8N+ 1 70.0651 -0.75
71.0492 C4H7O+ 1 71.0491 0.41
71.0856 C5H11+ 1 71.0855 0.93
72.0445 C3H6NO+ 1 72.0444 0.98
72.0808 C4H10N+ 1 72.0808 0.55
73.0648 C4H9O+ 1 73.0648 0.02
79.0543 C6H7+ 1 79.0542 0.52
81.0699 C6H9+ 1 81.0699 0.59
83.0491 C5H7O+ 1 83.0491 -0.02
83.0856 C6H11+ 1 83.0855 0.44
85.0284 C4H5O2+ 1 85.0284 -0.23
85.0648 C5H9O+ 1 85.0648 -0.05
85.1013 C6H13+ 1 85.1012 0.93
86.0965 C5H12N+ 1 86.0964 0.51
87.0554 C3H7N2O+ 1 87.0553 0.81
91.0541 C7H7+ 1 91.0542 -0.86
93.0699 C7H9+ 1 93.0699 0.74
95.0491 C6H7O+ 1 95.0491 -0.07
95.0856 C7H11+ 1 95.0855 0.96
97.0649 C6H9O+ 2 97.0648 1.34
97.1012 C7H13+ 1 97.1012 0.16
98.9842 CH4ClO3+ 1 98.9843 -1.66
99.0805 C6H11O+ 2 99.0804 0.5
101.0709 C4H9N2O+ 1 101.0709 -0.11
105.07 C8H9+ 1 105.0699 1
107.0856 C8H11+ 1 107.0855 0.7
109.0286 C6H5O2+ 2 109.0284 1.99
109.0649 C7H9O+ 2 109.0648 0.65
109.1013 C8H13+ 1 109.1012 1.07
111.0441 C6H7O2+ 2 111.0441 0.75
111.0804 C7H11O+ 2 111.0804 -0.15
113.0598 C6H9O2+ 2 113.0597 0.55
117.0699 C9H9+ 1 117.0699 0.42
119.0492 C8H7O+ 2 119.0491 0.68
119.0856 C9H11+ 1 119.0855 0.55
121.0648 C8H9O+ 2 121.0648 0.34
121.1012 C9H13+ 1 121.1012 0.27
123.0441 C7H7O2+ 2 123.0441 0.47
123.0805 C8H11O+ 2 123.0804 0.15
123.1167 C9H15+ 1 123.1168 -1.22
125.0599 C7H9O2+ 2 125.0597 1.73
125.096 C8H13O+ 2 125.0961 -0.53
129.1023 C6H13N2O+ 1 129.1022 0.61
130.0779 C10H10+ 1 130.0777 1.42
131.0857 C10H11+ 1 131.0855 0.95
133.0649 C9H9O+ 2 133.0648 0.65
133.1011 C10H13+ 1 133.1012 -0.33
135.0803 C9H11O+ 2 135.0804 -0.83
135.1169 C10H15+ 1 135.1168 0.69
137.0595 C8H9O2+ 2 137.0597 -1.32
137.0962 C9H13O+ 2 137.0961 0.73
139.0752 C8H11O2+ 2 139.0754 -0.88
139.1122 C9H15O+ 1 139.1117 3.11
143.07 C7H11O3+ 2 143.0703 -2.04
143.0855 C11H11+ 1 143.0855 -0.43
145.101 C11H13+ 1 145.1012 -0.93
147.0806 C10H11O+ 2 147.0804 0.94
147.1166 C11H15+ 1 147.1168 -1.4
149.0596 C9H9O2+ 2 149.0597 -0.42
149.0962 C10H13O+ 2 149.0961 0.44
151.0751 C9H11O2+ 2 151.0754 -1.58
153.0546 C5H12ClNO2+ 1 153.0551 -3.54
153.0913 C6H16ClNO+ 2 153.0915 -1.41
157.1014 C12H13+ 1 157.1012 1.49
158.9762 C7H5Cl2+ 1 158.9763 -0.44
159.1169 C12H15+ 1 159.1168 0.54
161.0959 C11H13O+ 2 161.0961 -1.18
163.1115 C11H15O+ 1 163.1117 -1.7
167.1067 C10H15O2+ 1 167.1067 0.07
173.0961 C12H13O+ 2 173.0961 -0.18
177.0543 C7H12ClNO2+ 1 177.0551 -4.51
194.9162 C6H2Cl3O+ 1 194.9166 -2.03
196.9322 C6H4Cl3O+ 1 196.9322 0.13
203.0216 C7H8ClN2O3+ 2 203.0218 -0.75
209.1168 C10H15N3O2+ 1 209.1159 4.6
222.948 C8H6Cl3O+ 1 222.9479 0.64
224.9594 C3H8Cl3N2O3+ 1 224.9595 -0.33
239.9743 C8H9Cl3NO+ 2 239.9744 -0.68
282.0215 C11H15Cl3NO+ 1 282.0214 0.35
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0027 1114.9 6
58.0655 35380.77344 211
60.081 1570 9
67.0544 23043.4 137
69.0699 38145.7 227
70.0288 8289.2 49
70.0651 5276.2 31
71.0492 6236.5 37
71.0856 12128.1 72
72.0445 1499.2 8
72.0808 16587.2 99
73.0648 1504.4 8
79.0543 13155.1 78
81.0699 28755.8 171
83.0491 2310.7 13
83.0856 17549.5 104
85.0284 1553.9 9
85.0648 2524 15
85.1013 1889.9 11
86.0965 167203.9 999
87.0554 52743.2 315
91.0541 8389.8 50
93.0699 21408.4 127
95.0491 6747.4 40
95.0856 24343.3 145
97.0649 9982.3 59
97.1012 8717.1 52
98.9842 1954.1 11
99.0805 1721.8 10
101.0709 5910.2 35
105.07 20415.8 121
107.0856 20440.6 122
109.0286 1053 6
109.0649 9880.1 59
109.1013 16537.2 98
111.0441 6367.1 38
111.0804 7136.9 42
113.0598 1766.9 10
117.0699 2229.6 13
119.0492 13490.2 80
119.0856 7931.7 47
121.0648 2054 12
121.1012 15111.6 90
123.0441 1800 10
123.0805 12545.5 74
123.1167 5434.3 32
125.0599 2537.5 15
125.096 5481.5 32
129.1023 113626.6 678
130.0779 1401.3 8
131.0857 7293 43
133.0649 1184 7
133.1011 7214.7 43
135.0803 2500.2 14
135.1169 8961.4 53
137.0595 1970.4 11
137.0962 1863.9 11
139.0752 2125.9 12
139.1122 1375.7 8
143.07 1175.3 7
143.0855 6489.4 38
145.101 7075.5 42
147.0806 1932.1 11
147.1166 2079.9 12
149.0596 1439 8
149.0962 5573.2 33
151.0751 1266.6 7
153.0546 2671.5 15
153.0913 1371.9 8
157.1014 1892.1 11
158.9762 2052.5 12
159.1169 2202.2 13
161.0959 5181.3 30
163.1115 1560.1 9
167.1067 1408.2 8
173.0961 1230.1 7
177.0543 1045.2 6
194.9162 2612.5 15
196.9322 2622.9 15
203.0216 1907.2 11
209.1168 4914.2 29
222.948 4948.1 29
224.9594 1205.2 7
239.9743 1365.6 8
282.0215 19639.4 117
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