ACCESSION: MSBNK-Eawag_Additional_Specs-ET200803
RECORD_TITLE: PRZ_M298; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min
AC$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$SPLASH: splash10-001i-6190000000-4939ded2328fe473948d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.74
56.0494 C3H6N+ 1 56.0495 -0.61
57.0573 C3H7N+ 1 57.0573 -0.6
57.0698 C4H9+ 1 57.0699 -0.51
58.0651 C3H8N+ 1 58.0651 -0.45
59.0491 C3H7O+ 1 59.0491 0.06
65.0385 C5H5+ 1 65.0386 -1.36
67.0542 C5H7+ 1 67.0542 -0.21
69.0698 C5H9+ 1 69.0699 -0.47
70.0651 C4H8N+ 1 70.0651 -0.54
71.0492 C4H7O+ 1 71.0491 0.64
71.0855 C5H11+ 1 71.0855 -0.55
73.0283 C3H5O2+ 1 73.0284 -2.06
74.06 C3H8NO+ 1 74.06 -0.69
79.0542 C6H7+ 1 79.0542 -0.01
81.0699 C6H9+ 1 81.0699 0.57
83.0491 C5H7O+ 1 83.0491 -0.99
83.0855 C6H11+ 1 83.0855 -0.91
84.0808 C5H10N+ 1 84.0808 -0.02
85.0886 C5H11N+ 1 85.0886 -0.46
85.1011 C6H13+ 1 85.1012 -0.58
86.0963 C5H12N+ 1 86.0964 -1.25
87.0441 C4H7O2+ 1 87.0441 0.42
88.0393 C3H6NO2+ 1 88.0393 -0.07
88.0756 C4H10NO+ 1 88.0757 -1.12
91.0542 C7H7+ 1 91.0542 -0.47
93.0699 C7H9+ 1 93.0699 0.2
94.0733 C2H10N2O2+ 1 94.0737 -4.48
95.0855 C7H11+ 1 95.0855 -0.52
96.0889 C2H12N2O2+ 1 96.0893 -4.3
97.0647 C6H9O+ 1 97.0648 -1.21
97.1011 C7H13+ 1 97.1012 -0.35
100.0754 C5H10NO+ 1 100.0757 -2.5
101.0232 C4H5O3+ 1 101.0233 -1.64
102.0913 C5H12NO+ 1 102.0913 -0.11
105.07 C8H9+ 1 105.0699 1.15
106.0418 C4H9ClN+ 2 106.0418 0.32
107.0856 C8H11+ 1 107.0855 0.32
108.0888 C3H12N2O2+ 1 108.0893 -4.99
109.1011 C8H13+ 1 109.1012 -0.61
110.1045 C3H14N2O2+ 1 110.105 -3.95
111.1167 C8H15+ 1 111.1168 -1.14
113.096 C7H13O+ 1 113.0961 -0.64
114.0661 C4H8N3O+ 1 114.0662 -0.65
117.0784 C5H11NO2+ 1 117.0784 -0.65
119.0855 C9H11+ 1 119.0855 0
121.1012 C9H13+ 1 121.1012 0.56
122.1045 C4H14N2O2+ 1 122.105 -4.27
123.1167 C9H15+ 1 123.1168 -1.26
135.1167 C10H15+ 1 135.1168 -0.62
137.096 C9H13O+ 1 137.0961 -0.99
154.0179 C8H7ClO+ 2 154.018 -0.41
155.1066 C9H15O2+ 1 155.1067 -0.57
178.0861 C10H12NO2+ 1 178.0863 -0.77
187.9787 C8H6Cl2O+ 2 187.979 -1.47
188.9868 C8H7Cl2O+ 2 188.9868 -0.25
222.9478 C8H6Cl3O+ 1 222.9479 -0.46
239.9744 C8H9Cl3NO+ 2 239.9744 -0.05
244.0287 C11H12Cl2NO+ 1 244.029 -1.49
245.0367 C11H13Cl2NO+ 1 245.0369 -0.67
280.0057 C11H13Cl3NO+ 1 280.0057 -0.14
298.0162 C11H15Cl3NO2+ 1 298.0163 -0.16
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
55.0543 2792.9 2
56.0494 40427.6 41
57.0573 2681.7 2
57.0698 14097.6 14
58.0651 5647.5 5
59.0491 2285.2 2
65.0385 1369.5 1
67.0542 16274.8 16
69.0698 32779.4 34
70.0651 265635 275
71.0492 1627.5 1
71.0855 6123.1 6
73.0283 1143.5 1
74.06 1395.8 1
79.0542 9271.4 9
81.0699 19113.8 19
83.0491 2155.9 2
83.0855 14413.9 14
84.0808 204296.7 212
85.0886 237717.3 246
85.1011 25578.2 26
86.0963 1258.1 1
87.0441 5421.4 5
88.0393 1678.8 1
88.0756 5112.5 5
91.0542 1183 1
93.0699 6151.9 6
94.0733 6817.6 7
95.0855 17442.7 18
96.0889 10677.2 11
97.0647 5546.5 5
97.1011 11776 12
100.0754 1874 1
101.0232 1313.7 1
102.0913 35740.2 37
105.07 1971.4 2
106.0418 5968.8 6
107.0856 12177.1 12
108.0888 10200 10
109.1011 5454.8 5
110.1045 4770.2 4
111.1167 1547.9 1
113.096 37633 39
114.0661 1042.7 1
117.0784 9371 9
119.0855 1588.6 1
121.1012 9760.6 10
122.1045 10759.5 11
123.1167 2401.3 2
135.1167 2050.3 2
137.096 4729.1 4
154.0179 6419.5 6
155.1066 2323.8 2
178.0861 6399.1 6
187.9787 2162.4 2
188.9868 10207.6 10
222.9478 16537.8 17
239.9744 6172 6
244.0287 2261.8 2
245.0367 7644 7
280.0057 962424.1 999
298.0162 394314.8 409
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