ACCESSION: MSBNK-Eawag_Additional_Specs-ET200203
RECORD_TITLE: PRZ_M353; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-0ab9-9187000000-2eba80492bae235beda4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.3
56.0495 C3H6N+ 1 56.0495 0.28
57.0573 C3H7N+ 1 57.0573 0
57.0698 C4H9+ 1 57.0699 -0.78
58.0651 C3H8N+ 1 58.0651 -0.12
60.0443 C2H6NO+ 1 60.0444 -0.68
60.0807 C3H10N+ 1 60.0808 -0.75
61.0396 CH5N2O+ 1 61.0396 -1.15
67.0541 C5H7+ 1 67.0542 -1.69
69.0699 C5H9+ 1 69.0699 0.97
70.0287 C3H4NO+ 1 70.0287 -0.65
70.0651 C4H8N+ 1 70.0651 -0.76
71.0854 C5H11+ 1 71.0855 -2.48
72.0444 C3H6NO+ 1 72.0444 0.5
83.0854 C6H11+ 1 83.0855 -1.82
84.081 C5H10N+ 1 84.0808 2.25
85.0886 C5H11N+ 1 85.0886 -0.46
88.0392 C3H6NO2+ 1 88.0393 -1.28
93.0698 C7H9+ 1 93.0699 -0.95
95.0856 C7H11+ 1 95.0855 0.44
97.1011 C7H13+ 1 97.1012 -0.51
98.06 C5H8NO+ 1 98.06 -0.78
98.9841 CH4ClO3+ 1 98.9843 -2.71
105.0698 C8H9+ 1 105.0699 -0.52
106.0418 C4H9ClN+ 2 106.0418 -0.19
109.1013 C8H13+ 1 109.1012 1.28
111.1169 C8H15+ 1 111.1168 1.06
113.0835 C6H11NO+ 2 113.0835 0.13
119.0491 C8H7O+ 2 119.0491 -0.37
121.0646 C8H9O+ 1 121.0648 -1.2
123.0804 C8H11O+ 2 123.0804 -0.19
123.1164 C9H15+ 1 123.1168 -3.42
129.1022 C6H13N2O+ 1 129.1022 -0.65
131.0852 C10H11+ 1 131.0855 -2.38
133.0647 C9H9O+ 2 133.0648 -0.56
138.0101 C10H2O+ 2 138.01 0.45
142.078 C11H10+ 1 142.0777 2.12
145.1013 C11H13+ 1 145.1012 0.64
157.1015 C12H13+ 1 157.1012 1.94
166.0055 C8H5ClNO+ 3 166.0054 0.29
167.0129 C11H3O2+ 2 167.0128 0.57
173.9871 C7H6Cl2N+ 2 173.9872 -0.34
174.9711 C7H5Cl2O+ 2 174.9712 -0.73
180.0568 C13H8O+ 2 180.057 -0.65
194.9162 C6H2Cl3O+ 1 194.9166 -1.89
201.9819 C8H6Cl2NO+ 3 201.9821 -1.17
206.0934 C12H14O3+ 1 206.0937 -1.76
208.0517 C11H11ClNO+ 1 208.0524 -3.09
209.0607 C8H15Cl2N2+ 2 209.0607 0.22
219.9926 C8H8Cl2NO2+ 3 219.9927 -0.46
222.9478 C8H6Cl3O+ 1 222.9479 -0.53
237.9588 C8H7Cl3NO+ 2 237.9588 -0.06
239.9743 C8H9Cl3NO+ 2 239.9744 -0.37
244.029 C11H12Cl2NO+ 2 244.029 0.01
245.0369 C11H13Cl2NO+ 2 245.0369 0.02
265.9536 C9H7Cl3NO2+ 2 265.9537 -0.4
280.0057 C11H13Cl3NO+ 1 280.0057 -0.25
282.0212 C11H15Cl3NO+ 1 282.0214 -0.68
283.964 C9H9Cl3NO3+ 1 283.9643 -1.03
297.9797 C10H11Cl3NO3+ 1 297.9799 -0.84
308.0005 C12H13Cl3NO2+ 1 308.0006 -0.52
309.0029 C7H14Cl3N3O4+ 1 309.0044 -4.83
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
53.0022 13854.1 4
56.0495 34340.2 10
57.0573 9028.9 2
57.0698 8050.4 2
58.0651 6232.5 1
60.0443 83794.4 24
60.0807 6441.9 1
61.0396 7433 2
67.0541 5488.2 1
69.0699 7198.1 2
70.0287 1977196.5 584
70.0651 1197613.2 354
71.0854 5597.1 1
72.0444 5091.8 1
83.0854 6545.3 1
84.081 5207.2 1
85.0886 410858.5 121
88.0392 23420.3 6
93.0698 8233.6 2
95.0856 11579 3
97.1011 5308.7 1
98.06 28886.4 8
98.9841 43765.8 12
105.0698 82100.8 24
106.0418 30223.6 8
109.1013 6226.1 1
111.1169 5277.2 1
113.0835 32863.1 9
119.0491 24974.7 7
121.0646 5449.1 1
123.0804 6124.6 1
123.1164 5542.7 1
129.1022 27171.8 8
131.0852 8304.5 2
133.0647 5829.7 1
138.0101 7420.1 2
142.078 5434.9 1
145.1013 8056.7 2
157.1015 92310 27
166.0055 26885.4 7
167.0129 7538.6 2
173.9871 22192.3 6
174.9711 132088.1 39
180.0568 8996.4 2
194.9162 115965.7 34
201.9819 313689 92
206.0934 7326.5 2
208.0517 24150.7 7
209.0607 43014.4 12
219.9926 11641.8 3
222.9478 325939.4 96
237.9588 140758.7 41
239.9743 349510.6 103
244.029 365651.8 108
245.0369 145948.5 43
265.9536 1133962.9 335
280.0057 581564.3 172
282.0212 24511.1 7
283.964 82609.6 24
297.9797 7133.3 2
308.0005 3376650.2 999
309.0029 5496.4 1
//
