ACCESSION: MSBNK-Eawag_Additional_Specs-ET200202
RECORD_TITLE: PRZ_M353; LC-ESI-QFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal)
AC$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: splash10-0a4i-0029000000-0e7c0ce7e989471ee16b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0444 C2H6NO+ 1 60.0444 -0.37
70.0287 C3H4NO+ 1 70.0287 -0.98
70.065 C4H8N+ 1 70.0651 -1.09
85.0885 C5H11N+ 1 85.0886 -0.64
98.9841 CH4ClO3+ 1 98.9843 -2.17
105.0698 C8H9+ 1 105.0699 -0.3
129.1021 C6H13N2O+ 1 129.1022 -1
140.0375 C9H4N2+ 1 140.0369 4.14
157.1019 C12H13+ 1 157.1012 4.76
174.9713 C7H5Cl2O+ 2 174.9712 0.67
194.9163 C6H2Cl3O+ 1 194.9166 -1.65
201.982 C8H6Cl2NO+ 3 201.9821 -0.27
222.9481 C8H6Cl3O+ 1 222.9479 0.84
237.9588 C8H7Cl3NO+ 2 237.9588 0.13
239.9744 C8H9Cl3NO+ 2 239.9744 0.01
244.0291 C11H12Cl2NO+ 2 244.029 0.26
245.0368 C11H13Cl2NO+ 2 245.0369 -0.42
265.9536 C9H7Cl3NO2+ 2 265.9537 -0.4
280.0056 C11H13Cl3NO+ 1 280.0057 -0.36
282.0211 C11H15Cl3NO+ 1 282.0214 -0.89
283.9642 C9H9Cl3NO3+ 1 283.9643 -0.07
297.9798 C10H11Cl3NO3+ 1 297.9799 -0.23
308.0005 C12H13Cl3NO2+ 1 308.0006 -0.42
309.0035 C7H14Cl3N3O4+ 1 309.0044 -2.95
353.022 C13H16Cl3N2O3+ 1 353.0221 -0.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
60.0444 10982.5 1
70.0287 513954.6 47
70.065 147289.1 13
85.0885 60175.8 5
98.9841 25718.8 2
105.0698 65673.1 6
129.1021 14397.5 1
140.0375 11511.7 1
157.1019 91340.7 8
174.9713 10773.5 1
194.9163 25231.8 2
201.982 56970.5 5
222.9481 81710.1 7
237.9588 26288.9 2
239.9744 514282.3 47
244.0291 136014.9 12
245.0368 38620.1 3
265.9536 1292621.6 120
280.0056 302215.8 28
282.0211 56955.3 5
283.9642 159280.8 14
297.9798 11285.1 1
308.0005 10734538 999
309.0035 14098.7 1
353.022 717861.4 66
//
