ACCESSION: MSBNK-Eawag_Additional_Specs-ET200704
RECORD_TITLE: PRZ_M325; LC-ESI-QFT; MS2; CE: 70; 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 70 (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$SPLASH: splash10-05p9-9300000000-02885e1398a4e6f4e279
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 ClH4N+ 1 53.0027 0.75
55.0183 ClH6N+ 1 55.0183 -1.17
59.0495 ClH10N+ 1 59.0496 -1.65
65.0387 C5H5+ 1 65.0386 2.52
67.0543 C5H7+ 1 67.0542 1.74
69.0336 C4H5O+ 1 69.0335 0.96
69.0699 C5H9+ 1 69.0699 0.72
70.0287 C3H4NO+ 1 70.0287 -0.19
70.0651 C4H8N+ 1 70.0651 -0.86
71.0491 C4H7O+ 1 71.0491 -0.02
71.0855 C5H11+ 1 71.0855 -0.14
72.0807 C4H10N+ 1 72.0808 -0.94
73.0397 C2H5N2O+ 1 73.0396 1.03
77.0387 C6H5+ 1 77.0386 1
79.0542 C6H7+ 1 79.0542 0.13
81.0699 C6H9+ 1 81.0699 0.4
83.0491 C5H7O+ 1 83.0491 -0.84
83.0856 C6H11+ 1 83.0855 0.35
85.0648 C5H9O+ 1 85.0648 -0.32
86.0964 C5H12N+ 1 86.0964 0.24
87.0553 C3H7N2O+ 1 87.0553 0.38
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.33
95.0491 C6H7O+ 1 95.0491 0.01
95.0855 C7H11+ 1 95.0855 0
97.0649 C6H9O+ 2 97.0648 0.71
101.0707 C4H9N2O+ 1 101.0709 -2.45
103.0542 C8H7+ 1 103.0542 -0.17
105.045 C6H5N2+ 1 105.0447 2.36
105.0699 C8H9+ 1 105.0699 0.49
107.0491 C7H7O+ 2 107.0491 -0.01
107.0856 C8H11+ 1 107.0855 0.35
109.0286 C6H5O2+ 2 109.0284 1.5
109.0648 C7H9O+ 2 109.0648 0.3
109.1011 C8H13+ 1 109.1012 -0.47
111.044 C6H7O2+ 2 111.0441 -0.21
111.0804 C7H11O+ 2 111.0804 -0.22
115.0541 C9H7+ 1 115.0542 -0.81
117.0699 C9H9+ 1 117.0699 0.16
119.0491 C8H7O+ 2 119.0491 0.04
119.0604 C7H7N2+ 1 119.0604 0.02
119.0856 C9H11+ 1 119.0855 0.87
121.0649 C8H9O+ 2 121.0648 1.28
121.1011 C9H13+ 1 121.1012 -0.36
123.0438 C7H7O2+ 1 123.0441 -2.2
123.0804 C8H11O+ 2 123.0804 -0.16
125.0961 C8H13O+ 2 125.0961 0.08
128.062 C10H8+ 1 128.0621 -0.12
129.07 C10H9+ 1 129.0699 0.61
129.1023 C6H13N2O+ 1 129.1022 0.38
130.0783 C10H10+ 1 130.0777 4.71
131.0855 C10H11+ 1 131.0855 0.02
133.1012 C10H13+ 1 133.1012 0.01
135.0806 C9H11O+ 2 135.0804 1.43
143.0857 C11H11+ 1 143.0855 1.28
145.1014 C11H13+ 1 145.1012 1.59
159.1174 C12H15+ 1 159.1168 3.32
161.0961 C11H13O+ 2 161.0961 0.24
161.9635 C6H4Cl2O+ 2 161.9634 0.61
166.9219 C5H2Cl3+ 1 166.9217 1.26
194.9166 C6H2Cl3O+ 1 194.9166 0.16
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
53.0027 1915.9 43
55.0183 1812.9 40
55.0547 17147.68164 387
57.0703 10967.16309 247
58.0655 27320.26563 617
59.0495 1450.6 32
65.0387 1133.9 25
67.0543 31421.3 710
69.0336 1890.9 42
69.0699 27620.6 624
70.0287 4552.9 102
70.0651 4084.7 92
71.0491 2566.2 57
71.0855 4683.6 105
72.0807 7104.1 160
73.0397 2114.7 47
77.0387 1025 23
79.0542 25224.1 570
81.0699 28478.4 643
83.0491 5631.2 127
83.0856 10301.1 232
85.0648 1386.5 31
86.0964 44201.1 999
87.0553 42170.2 953
91.0542 26553.7 600
93.0699 23420.6 529
95.0491 12642.9 285
95.0855 22931.2 518
97.0649 9725.5 219
101.0707 966.7 21
103.0542 1210.4 27
105.045 1473.7 33
105.0699 29436.1 665
107.0491 2316.8 52
107.0856 11723.8 264
109.0286 1457.7 32
109.0648 5887.6 133
109.1011 8481.7 191
111.044 4560.8 103
111.0804 1242.7 28
115.0541 1828.6 41
117.0699 4489.4 101
119.0491 7139.7 161
119.0604 1917.9 43
119.0856 7610.4 172
121.0649 2283.8 51
121.1011 5649 127
123.0438 3905.6 88
123.0804 10468.3 236
125.0961 1111.2 25
128.062 5680.1 128
129.07 1648.1 37
129.1023 26144.5 590
130.0783 1202.3 27
131.0855 6335.6 143
133.1012 2091.2 47
135.0806 1956.7 44
143.0857 1989.7 44
145.1014 1339.8 30
159.1174 1945.9 43
161.0961 1621.4 36
161.9635 1585 35
166.9219 2519 56
194.9166 1395.3 31
//
