ACCESSION: MSBNK-Eawag_Additional_Specs-ET201205
RECORD_TITLE: PRZ_M382; LC-ESI-QFT; MS2; CE: 70; 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 2012
CH$NAME: PRZ_M382
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H18Cl3N3O3
CH$EXACT_MASS: 381.0414
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N(CO)C=N
CH$IUPAC: InChI=1S/C14H18Cl3N3O3/c1-2-3-19(14(22)20(8-18)9-21)4-5-23-13-11(16)6-10(15)7-12(13)17/h6-8,18,21H,2-5,9H2,1H3
CH$LINK: INCHIKEY
LRLDLEGEIWYGJQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20891614
CH$LINK: PUBCHEM
CID:133052770
AC$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 70 (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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$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$FOCUSED_ION: BASE_PEAK 288.2897
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0487
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$SPLASH: splash10-00di-9300000000-0b6c95a104dfe9f58888
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.63
55.0179 C3H3O+ 1 55.0178 0.4
55.0543 C4H7+ 1 55.0542 1.01
56.0495 C3H6N+ 1 56.0495 0.55
57.0573 C3H7N+ 1 57.0573 0.14
57.07 C4H9+ 1 57.0699 1.29
59.0492 C3H7O+ 1 59.0491 0.77
60.0444 C2H6NO+ 1 60.0444 0.27
60.0809 C3H10N+ 1 60.0808 1.34
67.0541 C5H7+ 1 67.0542 -1.35
69.0698 C5H9+ 1 69.0699 -0.47
70.0287 C3H4NO+ 1 70.0287 -0.21
70.0651 C4H8N+ 1 70.0651 -0.33
71.0491 C4H7O+ 1 71.0491 -0.86
72.0444 C3H6NO+ 1 72.0444 0.5
74.0964 C4H12N+ 1 74.0964 -0.18
79.0542 C6H7+ 1 79.0542 -0.11
81.0699 C6H9+ 1 81.0699 -0.09
83.0491 C5H7O+ 1 83.0491 -0.07
83.0856 C6H11+ 1 83.0855 0.93
83.9527 CH2Cl2+ 1 83.9528 -0.73
85.0283 C4H5O2+ 1 85.0284 -1.27
85.0886 C5H11N+ 1 85.0886 0.35
88.0393 C3H6NO2+ 1 88.0393 -0.07
88.0758 C4H10NO+ 2 88.0757 1.74
91.0543 C7H7+ 1 91.0542 0.62
92.0495 C6H6N+ 1 92.0495 0.81
93.0699 C7H9+ 1 93.0699 -0.05
95.0492 C6H7O+ 2 95.0491 0.21
95.0855 C7H11+ 1 95.0855 -0.04
98.0602 C5H8NO+ 2 98.06 1.17
105.0698 C8H9+ 1 105.0699 -1.18
106.0732 C3H10N2O2+ 1 106.0737 -4.79
107.0491 C7H7O+ 2 107.0491 0.05
107.0858 C8H11+ 1 107.0855 2.74
109.101 C8H13+ 1 109.1012 -1.44
117.0699 C9H9+ 1 117.0699 -0.06
118.0652 C8H8N+ 1 118.0651 0.84
119.0855 C9H11+ 1 119.0855 -0.32
121.1012 C9H13+ 1 121.1012 0.06
125.015 C7H6Cl+ 1 125.0153 -1.79
131.0856 C10H11+ 1 131.0855 0.18
132.9608 C5H3Cl2+ 1 132.9606 0.95
133.1012 C10H13+ 1 133.1012 0.06
134.0961 C9H12N+ 1 134.0964 -2.42
138.011 C7H5ClN+ 1 138.0105 3.78
141.0699 C11H9+ 1 141.0699 0.19
143.0856 C11H11+ 1 143.0855 0.3
146.9763 C6H5Cl2+ 1 146.9763 0.42
147.1168 C11H15+ 1 147.1168 -0.38
158.9762 C7H5Cl2+ 1 158.9763 -0.58
159.9843 C7H6Cl2+ 1 159.9841 0.96
160.9556 C6H3Cl2O+ 2 160.9555 0.36
161.9635 C6H4Cl2O+ 2 161.9634 0.75
166.9216 C5H2Cl3+ 1 166.9217 -0.15
167.0137 C5H9Cl2N2+ 2 167.0137 0.04
169.9688 C8H4Cl2+ 1 169.9685 2.28
173.9874 C7H6Cl2N+ 2 173.9872 1.07
174.9712 C7H5Cl2O+ 2 174.9712 -0.03
179.9296 C6H3Cl3+ 1 179.9295 0.59
187.9792 C8H6Cl2O+ 2 187.979 1.13
194.9165 C6H2Cl3O+ 1 194.9166 -0.56
194.9534 C7H6Cl3+ 1 194.953 2.22
195.0917 C13H11N2+ 1 195.0917 0.19
196.9321 C6H4Cl3O+ 1 196.9322 -0.61
201.9818 C11H3ClO2+ 3 201.9816 0.86
222.948 C8H6Cl3O+ 1 222.9479 0.43
284.9149 C11H2Cl3NO2+ 1 284.9146 1.35
309.077 C12H19Cl2N2O3+ 1 309.0767 0.94
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
53.0022 2595.4 17
55.0179 1421 9
55.0543 2629.1 17
56.0495 26969.7 179
57.0573 7041.1 46
57.07 2912.8 19
59.0492 1105.5 7
60.0444 10209.1 68
60.0809 4289.3 28
67.0541 9969.4 66
69.0698 4450.2 29
70.0287 149892.2 999
70.0651 142266.3 948
71.0491 1578.2 10
72.0444 2416.2 16
74.0964 2033 13
79.0542 5083.4 33
81.0699 11251.2 74
83.0491 1559.9 10
83.0856 1124.1 7
83.9527 1066.5 7
85.0283 2160.6 14
85.0886 5664.3 37
88.0393 2143.7 14
88.0758 1149.4 7
91.0543 13829.8 92
92.0495 6118.5 40
93.0699 2859.5 19
95.0492 5147.6 34
95.0855 4960.2 33
98.0602 4464.8 29
105.0698 8745.1 58
106.0732 1376.2 9
107.0491 1227.1 8
107.0858 1806.3 12
109.101 1475.8 9
117.0699 4748.8 31
118.0652 1230.7 8
119.0855 4803.5 32
121.1012 1398.4 9
125.015 1964.9 13
131.0856 1995.3 13
132.9608 7440.6 49
133.1012 1472.5 9
134.0961 1467.7 9
138.011 1127.6 7
141.0699 1953.3 13
143.0856 1372.3 9
146.9763 1183.5 7
147.1168 1196.2 7
158.9762 12828.6 85
159.9843 2314.4 15
160.9556 4692.3 31
161.9635 16355.7 109
166.9216 24805.8 165
167.0137 1943.4 12
169.9688 1226.5 8
173.9874 2698.9 17
174.9712 9291.6 61
179.9296 5814 38
187.9792 6279.7 41
194.9165 27047.3 180
194.9534 1550 10
195.0917 2537.1 16
196.9321 10866.5 72
201.9818 1430.5 9
222.948 2773.7 18
284.9149 1233.8 8
309.077 1248.4 8
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