ACCESSION: MSBNK-Eawag_Additional_Specs-ET200201
RECORD_TITLE: PRZ_M353; LC-ESI-QFT; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 (nominal)
AC$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-0009000000-e94f6d8e01d1fa94e7ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0286 C3H4NO+ 1 70.0287 -2.39
70.0651 C4H8N+ 1 70.0651 -0.76
85.0886 C5H11N+ 1 85.0886 -0.46
105.0699 C8H9+ 1 105.0699 0.06
119.0491 C8H7O+ 2 119.0491 -0.63
194.9158 C6H2Cl3O+ 1 194.9166 -3.77
222.9478 C8H6Cl3O+ 1 222.9479 -0.39
239.9744 C8H9Cl3NO+ 2 239.9744 -0.11
244.029 C11H12Cl2NO+ 2 244.029 -0.12
265.9537 C9H7Cl3NO2+ 2 265.9537 -0.05
280.0055 C11H13Cl3NO+ 1 280.0057 -0.91
282.0214 C11H15Cl3NO+ 1 282.0214 0.19
283.9643 C9H9Cl3NO3+ 1 283.9643 0.26
308.0005 C12H13Cl3NO2+ 1 308.0006 -0.32
309.0037 C7H14Cl3N3O4+ 1 309.0044 -2.46
340.0269 C11H15Cl3N4O2+ 1 340.0255 3.96
353.022 C13H16Cl3N2O3+ 1 353.0221 -0.17
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
70.0286 94019.1 8
70.0651 37643 3
85.0886 17206.7 1
105.0699 61262.5 5
119.0491 15451.1 1
194.9158 15171.9 1
222.9478 21505.4 2
239.9744 193013.6 18
244.029 25496.3 2
265.9537 401901.6 38
280.0055 71621 6
282.0214 63159.8 6
283.9643 50931.9 4
308.0005 10479856 999
309.0037 25020.7 2
340.0269 26966 2
353.022 4504786.5 429
//
