ACCESSION: MSBNK-Eawag_Additional_Specs-ET200205
RECORD_TITLE: PRZ_M353; 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 2002
CH$NAME: PRZ_M353
CH$NAME: MolPort-035-395-264
CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C13H15Cl3N2O3
CH$EXACT_MASS: 352.0148
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O
CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20)
CH$LINK: PUBCHEM
CID:57472173
CH$LINK: INCHIKEY
RHDVQZWCBQXOJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
23255241
CH$LINK: COMPTOX
DTXSID50891607
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 16.9 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 430.8881
MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221
MS$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: splash10-00di-9500000000-6f05f6472ac99750d421
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.63
55.0541 C4H7+ 1 55.0542 -1.97
56.0495 C3H6N+ 1 56.0495 0.01
57.0573 C3H7N+ 1 57.0573 -0.66
60.0444 C2H6NO+ 1 60.0444 -0.43
67.0542 C5H7+ 1 67.0542 0.13
68.0495 C4H6N+ 1 68.0495 0.71
69.07 C5H9+ 1 69.0699 1.08
70.0287 C3H4NO+ 1 70.0287 -0.54
70.0651 C4H8N+ 1 70.0651 -0.76
72.0443 C3H6NO+ 1 72.0444 -0.77
79.0542 C6H7+ 1 79.0542 -0.69
81.0699 C6H9+ 1 81.0699 0.1
84.0807 C5H10N+ 1 84.0808 -0.38
85.0885 C5H11N+ 1 85.0886 -1.71
91.0542 C7H7+ 1 91.0542 0.11
93.0699 C7H9+ 1 93.0699 0.69
95.0491 C6H7O+ 1 95.0491 -0.84
95.0855 C7H11+ 1 95.0855 -0.52
98.06 C5H8NO+ 1 98.06 -0.31
98.9841 CH4ClO3+ 1 98.9843 -2.09
105.0698 C8H9+ 1 105.0699 -0.6
107.0855 C8H11+ 1 107.0855 -0.1
109.0649 C7H9O+ 2 109.0648 0.87
112.0756 C6H10NO+ 2 112.0757 -0.45
115.0541 C9H7+ 1 115.0542 -0.85
122.9995 C7H4Cl+ 1 122.9996 -1.22
123.0805 C8H11O+ 2 123.0804 0.18
125.0152 C7H6Cl+ 1 125.0153 -0.69
129.0693 C10H9+ 1 129.0699 -4.32
131.0493 C9H7O+ 2 131.0491 1.3
131.0855 C10H11+ 1 131.0855 0.07
132.9604 C5H3Cl2+ 1 132.9606 -1.57
138.0104 C7H5ClN+ 2 138.0105 -1.09
141.0696 C11H9+ 1 141.0699 -1.65
142.0777 C11H10+ 1 142.0777 0.08
146.9765 C6H5Cl2+ 1 146.9763 1.36
157.101 C12H13+ 1 157.1012 -1.26
158.9762 C7H5Cl2+ 1 158.9763 -0.38
159.9838 C7H6Cl2+ 1 159.9841 -1.99
160.9554 C6H3Cl2O+ 2 160.9555 -0.97
161.9633 C6H4Cl2O+ 2 161.9634 -0.57
166.9216 C5H2Cl3+ 1 166.9217 -0.61
167.0133 C8H6ClNO+ 3 167.0132 0.58
173.9873 C7H6Cl2N+ 2 173.9872 0.45
174.971 C7H5Cl2O+ 2 174.9712 -1.16
179.9295 C6H3Cl3+ 1 179.9295 0.17
186.971 C8H5Cl2O+ 2 186.9712 -0.91
187.9784 C8H6Cl2O+ 1 187.979 -3.09
194.9165 C6H2Cl3O+ 1 194.9166 -0.17
196.9318 C6H4Cl3O+ 1 196.9322 -2.16
206.9277 C6H2Cl3N2+ 1 206.9278 -0.59
211.9636 C3H9Cl3NO3+ 1 211.9643 -2.85
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0022 36196.5 38
55.0541 4552.1 4
56.0495 201923.7 214
57.0573 45541.4 48
60.0444 7713 8
67.0542 23725.7 25
68.0495 5345.1 5
69.07 9019.4 9
70.0287 940921.6 999
70.0651 834350.7 885
72.0443 30357.6 32
79.0542 31007.4 32
81.0699 11693.4 12
84.0807 9339.2 9
85.0885 7033.3 7
91.0542 33485.1 35
93.0699 21302.5 22
95.0491 24586 26
95.0855 7225.7 7
98.06 34211 36
98.9841 54660.8 58
105.0698 74924.6 79
107.0855 10577.3 11
109.0649 5900 6
112.0756 8930.8 9
115.0541 7610 8
122.9995 24233.1 25
123.0805 5742.6 6
125.0152 19214.1 20
129.0693 5115 5
131.0493 6126.2 6
131.0855 7231.7 7
132.9604 69358.8 73
138.0104 11707.3 12
141.0696 6373.2 6
142.0777 55164.7 58
146.9765 8553.8 9
157.101 6820.5 7
158.9762 97460.1 103
159.9838 44413.8 47
160.9554 40976.2 43
161.9633 154638.8 164
166.9216 283111.3 300
167.0133 26292.9 27
173.9873 26363.2 27
174.971 43258.2 45
179.9295 78497.1 83
186.971 5964.5 6
187.9784 37231.6 39
194.9165 192203.1 204
196.9318 65953.3 70
206.9277 6912.5 7
211.9636 6615.4 7
//
