ACCESSION: MSBNK-Eawag_Additional_Specs-ET200802
RECORD_TITLE: PRZ_M298; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min
AC$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$SPLASH: splash10-0002-0090000000-ffc16bcabf5a65adf77a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.47
57.0699 C4H9+ 1 57.0699 -0.11
67.0542 C5H7+ 1 67.0542 -0.67
69.0699 C5H9+ 1 69.0699 -0.25
70.065 C4H8N+ 1 70.0651 -1.31
71.049 C4H7O+ 1 71.0491 -1.61
71.0854 C5H11+ 1 71.0855 -1.41
81.0699 C6H9+ 1 81.0699 -0.09
83.0855 C6H11+ 1 83.0855 0.01
84.0808 C5H10N+ 1 84.0808 0.07
85.0886 C5H11N+ 1 85.0886 -0.37
85.1011 C6H13+ 1 85.1012 -0.58
87.0441 C4H7O2+ 1 87.0441 0.42
88.0756 C4H10NO+ 1 88.0757 -0.77
93.0698 C7H9+ 1 93.0699 -0.7
95.0854 C7H11+ 1 95.0855 -1.33
97.0648 C6H9O+ 2 97.0648 0.6
97.1012 C7H13+ 1 97.1012 0.2
102.0914 C5H12NO+ 1 102.0913 0.49
107.0855 C8H11+ 1 107.0855 -0.46
108.0888 C3H12N2O2+ 1 108.0893 -4.57
111.1167 C8H15+ 1 111.1168 -1.14
113.096 C7H13O+ 1 113.0961 -1.04
121.101 C9H13+ 1 121.1012 -1.08
123.1167 C9H15+ 1 123.1168 -1.07
178.086 C10H12NO2+ 1 178.0863 -1.28
188.9867 C8H7Cl2O+ 2 188.9868 -0.81
239.9748 C8H9Cl3NO+ 2 239.9744 1.73
280.0057 C11H13Cl3NO+ 1 280.0057 0.08
298.0163 C11H15Cl3NO2+ 1 298.0163 0.05
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
56.0494 7660.3 4
57.0699 11515.4 6
67.0542 6401 3
69.0699 22058.2 12
70.065 48791.3 27
71.049 4436.8 2
71.0854 6957.1 3
81.0699 12157 6
83.0855 17810.3 9
84.0808 54307.6 30
85.0886 46707.5 26
85.1011 8990.1 5
87.0441 2934.1 1
88.0756 2326.3 1
93.0698 2240.6 1
95.0854 10219.6 5
97.0648 2018.6 1
97.1012 14244 7
102.0914 19392.2 10
107.0855 5125.2 2
108.0888 8759.3 4
111.1167 6027.7 3
113.096 13330.6 7
121.101 7878 4
123.1167 2296.6 1
178.086 5599 3
188.9867 2299.4 1
239.9748 2304.7 1
280.0057 826624.6 462
298.0163 1784744.9 999
//
