ACCESSION: MSBNK-Eawag_Additional_Specs-ET200702
RECORD_TITLE: PRZ_M325; LC-ESI-QFT; MS2; CE: 40; 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 40 (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$SPLASH: splash10-003i-9730000000-2214df9c95e0d98e8f8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0026 ClH4N+ 1 53.0027 -0.83
57.0339 ClH8N+ 1 57.034 -2.05
67.0544 C5H7+ 1 67.0542 2.08
69.07 C5H9+ 1 69.0699 1.16
70.0288 C3H4NO+ 1 70.0287 1.01
70.0652 C4H8N+ 1 70.0651 0.56
71.0492 C4H7O+ 1 71.0491 0.51
71.0856 C5H11+ 1 71.0855 1.25
72.0808 C4H10N+ 1 72.0808 0.55
79.0542 C6H7+ 1 79.0542 -0.45
81.0699 C6H9+ 1 81.0699 0.68
82.1342 C2H16N3+ 1 82.1339 3.52
83.0493 C5H7O+ 2 83.0491 1.54
83.0856 C6H11+ 1 83.0855 0.99
85.0285 C4H5O2+ 2 85.0284 1.3
85.0649 C5H9O+ 2 85.0648 0.84
85.0887 C5H11N+ 1 85.0886 0.87
85.1013 C6H13+ 1 85.1012 1.02
86.0965 C5H12N+ 1 86.0964 0.69
87.0554 C3H7N2O+ 1 87.0553 0.73
91.0543 C7H7+ 1 91.0542 0.65
93.07 C7H9+ 1 93.0699 1.07
95.0492 C6H7O+ 2 95.0491 0.89
95.0856 C7H11+ 1 95.0855 1.04
97.0648 C6H9O+ 2 97.0648 0.08
97.1013 C7H13+ 1 97.1012 1.02
98.9843 CH4ClO3+ 1 98.9843 -0.5
99.0441 C5H7O2+ 2 99.0441 -0.04
99.0805 C6H11O+ 2 99.0804 0.81
101.0598 C5H9O2+ 2 101.0597 0.83
101.0711 C4H9N2O+ 1 101.0709 1.48
105.07 C8H9+ 1 105.0699 0.93
107.0857 C8H11+ 1 107.0855 1.2
109.0649 C7H9O+ 2 109.0648 0.86
109.1013 C8H13+ 1 109.1012 1.07
111.0442 C6H7O2+ 2 111.0441 1.16
111.0804 C7H11O+ 2 111.0804 -0.22
111.1169 C8H15+ 1 111.1168 0.53
113.0596 C6H9O2+ 2 113.0597 -0.59
117.07 C9H9+ 1 117.0699 1.27
119.0493 C8H7O+ 2 119.0491 1.19
119.0856 C9H11+ 1 119.0855 0.23
121.1011 C9H13+ 1 121.1012 -0.24
123.0441 C7H7O2+ 2 123.0441 0.28
123.0806 C8H11O+ 2 123.0804 1.02
123.1167 C9H15+ 1 123.1168 -0.97
125.0961 C8H13O+ 2 125.0961 -0.05
129.1023 C6H13N2O+ 1 129.1022 0.5
131.0856 C10H11+ 1 131.0855 0.37
133.1011 C10H13+ 1 133.1012 -0.44
134.0966 C9H12N+ 1 134.0964 1.63
135.0442 C8H7O2+ 2 135.0441 0.82
135.0807 C6H14ClN+ 2 135.0809 -1.61
135.1168 C10H15+ 1 135.1168 -0.1
137.0598 C8H9O2+ 2 137.0597 0.68
137.0962 C9H13O+ 2 137.0961 0.84
139.0755 C8H11O2+ 2 139.0754 1.09
139.1113 C9H15O+ 1 139.1117 -3.03
141.0695 C11H9+ 1 141.0699 -2.74
141.0912 C8H13O2+ 2 141.091 1.29
143.0858 C11H11+ 1 143.0855 2.13
145.1013 C11H13+ 1 145.1012 0.96
147.1171 C11H15+ 1 147.1168 1.71
149.0963 C10H13O+ 2 149.0961 1.26
151.0388 C5H10ClNO2+ 1 151.0395 -4.04
151.112 C10H15O+ 1 151.1117 1.79
153.0547 C5H12ClNO2+ 1 153.0551 -2.35
153.0913 C6H16ClNO+ 2 153.0915 -1.01
157.1017 C12H13+ 1 157.1012 3.04
159.117 C12H15+ 1 159.1168 1.21
161.0962 C11H13O+ 2 161.0961 0.81
163.0757 C7H14ClNO+ 2 163.0758 -0.71
163.1118 C11H15O+ 1 163.1117 0.35
165.091 C10H13O2+ 2 165.091 0.25
167.0705 C6H14ClNO2+ 1 167.0708 -1.52
169.0861 C6H16ClNO2+ 1 169.0864 -1.59
175.1123 C12H15O+ 1 175.1117 3.03
195.065 C5H12ClN4O2+ 2 195.0643 3.42
201.9833 C5H9Cl3N2+ 1 201.9826 3.4
203.1051 C11H13N3O+ 2 203.1053 -1
219.1018 C8H16ClN4O+ 1 219.1007 4.87
222.9482 C8H6Cl3O+ 1 222.9479 1.67
239.9744 C8H9Cl3NO+ 2 239.9744 0.02
282.0214 C11H15Cl3NO+ 1 282.0214 0.24
308.0015 C12H13Cl3NO2+ 1 308.0006 2.82
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
53.0026 989.4 4
57.0339 979.8 3
58.0655 24851.33789 101
67.0544 15656.9 63
69.07 36082.1 146
70.0288 16755.1 68
70.0652 7266.8 29
71.0492 7373.1 29
71.0856 13030 53
72.0808 31412.3 127
79.0542 9497.7 38
81.0699 25202.5 102
82.1342 1356.4 5
83.0493 5360.3 21
83.0856 27399.3 111
85.0285 2185.2 8
85.0649 2638.6 10
85.0887 1746.1 7
85.1013 5316.3 21
86.0965 245589.9 999
87.0554 37445.7 152
91.0543 5901.5 24
93.07 15852.2 64
95.0492 4780.4 19
95.0856 26106.3 106
97.0648 9898.7 40
97.1013 15941.9 64
98.9843 1666.1 6
99.0441 1675.5 6
99.0805 5108.2 20
101.0598 1790.8 7
101.0711 7992.6 32
105.07 24130.1 98
107.0857 18435.9 74
109.0649 9817.6 39
109.1013 18211.8 74
111.0442 5407 21
111.0804 2807.9 11
111.1169 4898 19
113.0596 1317.7 5
117.07 1144.1 4
119.0493 17411 70
119.0856 11154.3 45
121.1011 20013 81
123.0441 1639.3 6
123.0806 17077.4 69
123.1167 8440.8 34
125.0961 2370.2 9
129.1023 214790 873
131.0856 4425.9 18
133.1011 8170 33
134.0966 1116.2 4
135.0442 1310.3 5
135.0807 2544.5 10
135.1168 11388.3 46
137.0598 4581.9 18
137.0962 4813.2 19
139.0755 1789.5 7
139.1113 4007.4 16
141.0695 1253.5 5
141.0912 1369.7 5
143.0858 9393.8 38
145.1013 5160.8 20
147.1171 4921.1 20
149.0963 4584.1 18
151.0388 1305.3 5
151.112 2189.5 8
153.0547 1631.1 6
153.0913 1478.4 6
157.1017 1329.7 5
159.117 6069.5 24
161.0962 8512.8 34
163.0757 1642.1 6
163.1118 5968.1 24
165.091 1863.1 7
167.0705 1396.3 5
169.0861 4845.3 19
175.1123 1436.8 5
195.065 2048.8 8
201.9833 1353 5
203.1051 1507.6 6
219.1018 1683.1 6
222.9482 6982.2 28
239.9744 9170.9 37
282.0214 185333.4 753
308.0015 2574.5 10
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