ACCESSION: MSBNK-Eawag_Additional_Specs-ET201204
RECORD_TITLE: PRZ_M382; LC-ESI-QFT; MS2; CE: 50; 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 50 (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$SPLASH: splash10-00di-9110000000-69cfc7e41424d8404743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.09
55.018 C3H3O+ 1 55.0178 1.99
55.0543 C4H7+ 1 55.0542 0.94
56.0495 C3H6N+ 1 56.0495 0.41
57.0573 C3H7N+ 1 57.0573 -0.33
57.0698 C4H9+ 1 57.0699 -1.31
59.0491 C3H7O+ 1 59.0491 -0.39
60.0444 C2H6NO+ 1 60.0444 0.14
60.0808 C3H10N+ 1 60.0808 0.58
67.0542 C5H7+ 1 67.0542 -0.55
69.0699 C5H9+ 1 69.0699 0.08
70.0287 C3H4NO+ 1 70.0287 -0.21
70.0651 C4H8N+ 1 70.0651 -0.33
71.0857 C5H11+ 1 71.0855 2.14
72.0444 C3H6NO+ 1 72.0444 -0.14
72.0807 C4H10N+ 1 72.0808 -1.1
74.0963 C4H12N+ 1 74.0964 -1.21
79.0542 C6H7+ 1 79.0542 -0.49
81.0698 C6H9+ 1 81.0699 -1.22
82.0733 CH10N2O2+ 1 82.0737 -4.09
83.0855 C6H11+ 1 83.0855 -0.17
84.0443 C4H6NO+ 1 84.0444 -1.46
85.0284 C4H5O2+ 1 85.0284 -0.2
85.0886 C5H11N+ 1 85.0886 -0.37
86.0963 C5H12N+ 1 86.0964 -1.07
88.0393 C3H6NO2+ 1 88.0393 -0.07
91.0542 C7H7+ 1 91.0542 -0.31
93.0698 C7H9+ 1 93.0699 -0.62
95.0493 C6H7O+ 2 95.0491 1.33
95.0855 C7H11+ 1 95.0855 -0.52
96.0892 C2H12N2O2+ 1 96.0893 -0.89
97.0647 C6H9O+ 1 97.0648 -0.66
97.1011 C7H13+ 1 97.1012 -1.14
98.0601 C5H8NO+ 2 98.06 0.23
105.0699 C8H9+ 1 105.0699 0.64
106.0419 C4H9ClN+ 1 106.0418 1.04
107.0856 C8H11+ 1 107.0855 0.61
109.1012 C8H13+ 1 109.1012 0.09
112.0757 C6H10NO+ 2 112.0757 0.3
113.0834 C6H11NO+ 2 113.0835 -0.61
117.07 C9H9+ 1 117.0699 0.66
119.0602 C7H7N2+ 2 119.0604 -1.17
119.0854 C9H11+ 1 119.0855 -0.7
121.0645 C8H9O+ 1 121.0648 -2.08
121.1011 C9H13+ 1 121.1012 -0.95
131.0853 C10H11+ 1 131.0855 -1.56
133.1013 C10H13+ 1 133.1012 0.86
134.0962 C9H12N+ 1 134.0964 -1.97
143.0857 C11H11+ 1 143.0855 1.37
145.1012 C11H13+ 1 145.1012 0.22
158.9762 C7H5Cl2+ 1 158.9763 -0.48
166.0053 C8H5ClNO+ 3 166.0054 -0.9
166.9218 C5H2Cl3+ 1 166.9217 0.85
167.0133 C8H6ClNO+ 3 167.0132 0.12
169.1017 C13H13+ 1 169.1012 3.11
171.1165 C13H15+ 1 171.1168 -1.72
173.9872 C7H6Cl2N+ 2 173.9872 -0.16
174.9713 C7H5Cl2O+ 2 174.9712 0.32
179.9293 C6H3Cl3+ 1 179.9295 -1.27
187.9788 C8H6Cl2O+ 2 187.979 -1.39
194.9164 C6H2Cl3O+ 1 194.9166 -0.79
195.0919 C13H11N2+ 1 195.0917 1.05
196.9321 C6H4Cl3O+ 1 196.9322 -0.54
201.9819 C8H6Cl2NO+ 3 201.9821 -1.1
208.0528 C8H14Cl2N2+ 3 208.0529 -0.23
209.0599 C14H9O2+ 3 209.0597 0.72
222.9478 C8H6Cl3O+ 1 222.9479 -0.25
237.9588 C8H7Cl3NO+ 2 237.9588 0.26
239.9747 C8H9Cl3NO+ 2 239.9744 1.28
244.0288 C14H9ClO2+ 3 244.0286 0.94
245.0371 C8H16Cl3N2+ 3 245.0374 -0.98
265.9536 C9H7Cl3NO2+ 2 265.9537 -0.51
280.0057 C11H13Cl3NO+ 2 280.0057 -0.14
308.0006 C12H13Cl3NO2+ 1 308.0006 -0.12
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
53.0022 1974.2 7
55.018 1572.8 6
55.0543 1369.9 5
56.0495 19346.7 74
57.0573 6798.8 26
57.0698 2326.2 9
59.0491 2380.7 9
60.0444 20623.6 79
60.0808 2840.5 11
67.0542 9983.4 38
69.0699 13686.2 53
70.0287 257827.1 999
70.0651 244566.1 947
71.0857 1409.1 5
72.0444 2964.8 11
72.0807 1550.2 6
74.0963 4504.3 17
79.0542 6219.6 24
81.0698 9088.4 35
82.0733 2371.6 9
83.0855 4894.5 18
84.0443 1413.2 5
85.0284 7216.4 27
85.0886 32225.8 124
86.0963 2277.9 8
88.0393 4845.2 18
91.0542 6876.1 26
93.0698 7796.2 30
95.0493 2070.4 8
95.0855 6727.2 26
96.0892 1345.8 5
97.0647 1969.9 7
97.1011 1335.1 5
98.0601 8088 31
105.0699 6845.9 26
106.0419 1567.6 6
107.0856 8164.8 31
109.1012 2112.5 8
112.0757 1627.2 6
113.0834 7187.5 27
117.07 2703.9 10
119.0602 1235.2 4
119.0854 1699.5 6
121.0645 2119.4 8
121.1011 2549.4 9
131.0853 1895.1 7
133.1013 2754.3 10
134.0962 1203.2 4
143.0857 2443.8 9
145.1012 2574.2 9
158.9762 4940.7 19
166.0053 4656.4 18
166.9218 1902.8 7
167.0133 6062.5 23
169.1017 1200.6 4
171.1165 1472 5
173.9872 6987.4 27
174.9713 17478.2 67
179.9293 1245.3 4
187.9788 2184.9 8
194.9164 29458.2 114
195.0919 11999.3 46
196.9321 11003.3 42
201.9819 19301.2 74
208.0528 1964 7
209.0599 2222.3 8
222.9478 44451 172
237.9588 8899.2 34
239.9747 7079.3 27
244.0288 13439.9 52
245.0371 10955.7 42
265.9536 15328 59
280.0057 9616.5 37
308.0006 47048 182
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