ACCESSION: MSBNK-Eawag_Additional_Specs-ET200204
RECORD_TITLE: PRZ_M353; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal)
AC$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 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-9200000000-1bdb2ae72aa9526e4e61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.01
55.0543 C4H7+ 1 55.0542 0.46
56.0495 C3H6N+ 1 56.0495 0.21
57.0573 C3H7N+ 1 57.0573 -0.53
57.0699 C4H9+ 1 57.0699 0.16
60.0444 C2H6NO+ 1 60.0444 -0.18
67.0543 C5H7+ 1 67.0542 0.58
69.0699 C5H9+ 1 69.0699 -0.14
70.0287 C3H4NO+ 1 70.0287 -0.32
70.0651 C4H8N+ 1 70.0651 -0.76
72.0444 C3H6NO+ 1 72.0444 -0.45
74.9994 C3H4Cl+ 1 74.9996 -3.36
79.0542 C6H7+ 1 79.0542 -0.49
81.0698 C6H9+ 1 81.0699 -0.75
83.0855 C6H11+ 1 83.0855 -0.45
84.0807 C5H10N+ 1 84.0808 -0.75
85.0886 C5H11N+ 1 85.0886 -0.37
86.0966 C5H12N+ 1 86.0964 1.5
88.0393 C3H6NO2+ 1 88.0393 0.1
91.0542 C7H7+ 1 91.0542 -0.39
93.0699 C7H9+ 1 93.0699 -0.21
95.0856 C7H11+ 1 95.0855 0.36
98.0601 C5H8NO+ 2 98.06 0.55
98.984 CH4ClO3+ 1 98.9843 -3.02
105.0699 C8H9+ 1 105.0699 -0.01
106.0419 C4H9ClN+ 1 106.0418 0.46
107.0855 C8H11+ 1 107.0855 -0.1
109.1012 C8H13+ 1 109.1012 0.23
112.0755 C6H10NO+ 1 112.0757 -1.68
113.0834 C6H11NO+ 2 113.0835 -0.68
119.0491 C8H7O+ 2 119.0491 -0.57
121.0649 C8H9O+ 2 121.0648 1.2
121.101 C9H13+ 1 121.1012 -1.52
125.9633 C3H4Cl2O+ 2 125.9634 -0.26
129.0697 C10H9+ 1 129.0699 -1.13
129.1024 C6H13N2O+ 1 129.1022 1.12
131.0856 C10H11+ 1 131.0855 0.65
133.1014 C10H13+ 1 133.1012 1.32
135.0439 C8H7O2+ 2 135.0441 -0.94
138.0105 C7H5ClN+ 2 138.0105 0.02
140.0375 C9H4N2+ 1 140.0369 4.36
142.0777 C11H10+ 1 142.0777 -0.14
157.1011 C12H13+ 1 157.1012 -0.39
158.9762 C7H5Cl2+ 1 158.9763 -0.38
159.9842 C7H6Cl2+ 1 159.9841 0.49
161.9632 C6H4Cl2O+ 2 161.9634 -0.95
166.0054 C8H5ClNO+ 3 166.0054 -0.07
166.9216 C5H2Cl3+ 1 166.9217 -0.43
167.013 C8H6ClNO+ 3 167.0132 -1.34
173.9871 C7H6Cl2N+ 2 173.9872 -0.6
174.9712 C7H5Cl2O+ 2 174.9712 0.06
179.9294 C6H3Cl3+ 1 179.9295 -0.34
180.0204 C12H4O2+ 2 180.0206 -1.03
186.9711 C8H5Cl2O+ 2 186.9712 -0.42
187.9787 C8H6Cl2O+ 2 187.979 -1.63
194.9166 C6H2Cl3O+ 1 194.9166 -0.09
194.9529 C7H6Cl3+ 1 194.953 -0.13
196.9321 C6H4Cl3O+ 1 196.9322 -0.46
201.9817 C11H3ClO2+ 3 201.9816 0.56
202.9896 C11H4ClO2+ 3 202.9894 0.87
204.9369 C8H4Cl3+ 1 204.9373 -1.9
205.0242 C9H5N2O4+ 2 205.0244 -0.82
206.9285 C6H2Cl3N2+ 1 206.9278 3.32
209.0599 C11H12ClNO+ 2 209.0602 -1.61
215.9976 C9H8Cl2NO+ 3 215.9977 -0.48
222.9479 C8H6Cl3O+ 1 222.9479 0.09
237.9588 C8H7Cl3NO+ 2 237.9588 0.19
244.0292 C11H12Cl2NO+ 2 244.029 0.64
245.0373 C8H16Cl3N2+ 2 245.0374 -0.35
280.005 C11H13Cl3NO+ 1 280.0057 -2.43
308 C12H13Cl3NO2+ 1 308.0006 -2.1
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
53.0022 29722.1 16
55.0543 9424.8 5
56.0495 154332.6 85
57.0573 42748 23
57.0699 7105.8 3
60.0444 66115 36
67.0543 20744.5 11
69.0699 20542.7 11
70.0287 1803914.8 999
70.0651 1579947 874
72.0444 30687.5 16
74.9994 5737.8 3
79.0542 7548 4
81.0698 19937.1 11
83.0855 9738 5
84.0807 8922.4 4
85.0886 112256.1 62
86.0966 6597.8 3
88.0393 7085.7 3
91.0542 19773.8 10
93.0699 23061.5 12
95.0856 25702.9 14
98.0601 67073.7 37
98.984 39766.2 22
105.0699 73578.8 40
106.0419 6529.8 3
107.0855 22109.6 12
109.1012 5170.9 2
112.0755 8899.4 4
113.0834 12221.2 6
119.0491 10766.4 5
121.0649 7181.4 3
121.101 7342.5 4
125.9633 5908.2 3
129.0697 10765.3 5
129.1024 8464.8 4
131.0856 20134 11
133.1014 9085.4 5
135.0439 11878.2 6
138.0105 27358.5 15
140.0375 8027.4 4
142.0777 41574.9 23
157.1011 44975.8 24
158.9762 63339.1 35
159.9842 22731.6 12
161.9632 32771.8 18
166.0054 37405.5 20
166.9216 53573.7 29
167.013 44773.7 24
173.9871 60385 33
174.9712 89721.1 49
179.9294 32659.7 18
180.0204 8551.9 4
186.9711 11620.2 6
187.9787 41397.2 22
194.9166 287265.7 159
194.9529 26338.2 14
196.9321 97119.3 53
201.9817 89944.7 49
202.9896 6897.2 3
204.9369 6735.7 3
205.0242 5226.4 2
206.9285 5173.6 2
209.0599 9997.2 5
215.9976 21525.2 11
222.9479 202440.4 112
237.9588 8759.6 4
244.0292 7822.5 4
245.0373 31371.4 17
280.005 7848.7 4
308 10379.2 5
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