ACCESSION: MSBNK-Eawag_Additional_Specs-ET200801
RECORD_TITLE: PRZ_M298; 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 3 structure)
COMMENT: INTERNAL_ID 2008
CH$NAME: PRZ_M298
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C11H14Cl3NO2
CH$EXACT_MASS: 297.0090
CH$SMILES: CC(O)CNCCOC1=C(Cl)C=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C11H14Cl3NO2/c1-7(16)6-15-2-3-17-11-9(13)4-8(12)5-10(11)14/h4-5,7,15-16H,2-3,6H2,1H3
CH$LINK: INCHIKEY
CCROUVCATXGAFZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40891611
CH$LINK: PUBCHEM
CID:133052768
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min
AC$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$FOCUSED_ION: BASE_PEAK 215.1641
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0163
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$SPLASH: splash10-0002-0090000000-dca3914655b5ae62dd79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.01
57.0699 C4H9+ 1 57.0699 0.09
67.0542 C5H7+ 1 67.0542 -0.21
69.0699 C5H9+ 1 69.0699 -0.03
70.065 C4H8N+ 1 70.0651 -2.5
71.0855 C5H11+ 1 71.0855 -0.65
81.0699 C6H9+ 1 81.0699 0.1
83.0855 C6H11+ 1 83.0855 -0.35
84.0808 C5H10N+ 1 84.0808 0.07
85.0886 C5H11N+ 1 85.0886 -0.19
85.1013 C6H13+ 1 85.1012 1.21
94.0733 C2H10N2O2+ 1 94.0737 -3.83
95.0856 C7H11+ 1 95.0855 0.76
96.0889 C2H12N2O2+ 1 96.0893 -4.94
97.1012 C7H13+ 1 97.1012 0.04
102.0913 C5H12NO+ 1 102.0913 -0.33
107.0856 C8H11+ 1 107.0855 0.61
108.0889 C3H12N2O2+ 1 108.0893 -4.35
111.1168 C8H15+ 1 111.1168 -0.45
113.0961 C7H13O+ 1 113.0961 0.1
121.1012 C9H13+ 1 121.1012 0.18
122.1045 C4H14N2O2+ 1 122.105 -3.71
178.0864 C10H12NO2+ 1 178.0863 0.69
188.9869 C8H7Cl2O+ 2 188.9868 0.48
280.0058 C11H13Cl3NO+ 1 280.0057 0.18
298.0163 C11H15Cl3NO2+ 1 298.0163 0.05
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.0494 3952.9 1
57.0699 8812.9 3
67.0542 2912.5 1
69.0699 18419.5 8
70.065 18410.8 8
71.0855 11568.7 5
81.0699 9027 4
83.0855 13761.7 6
84.0808 23134.8 10
85.0886 20330.8 9
85.1013 9162.1 4
94.0733 2939.8 1
95.0856 6030.7 2
96.0889 7028.7 3
97.1012 11752.5 5
102.0913 13114.6 5
107.0856 5612.5 2
108.0889 6929.6 3
111.1168 8258.2 3
113.0961 7226.4 3
121.1012 5325.1 2
122.1045 6500.1 2
178.0864 6620 2
188.9869 2513.9 1
280.0058 511969.8 229
298.0163 2226164.2 999
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