ACCESSION: MSBNK-Eawag_Additional_Specs-ET200503
RECORD_TITLE: PRZ_M392b; LC-ESI-QFT; MS2; CE: 40; 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 2005
CH$NAME: PRZ_M392b
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16Cl3N3O3
CH$EXACT_MASS: 391.0257
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=NC=C1O
CH$IUPAC: InChI=1S/C15H16Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h6-9,22H,2-5H2,1H3
CH$LINK: INCHIKEY
UYINZFVHZKRNQK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70891609
CH$LINK: PUBCHEM
CID:133052766
AC$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 40 (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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$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$FOCUSED_ION: BASE_PEAK 311.1852
MS$FOCUSED_ION: PRECURSOR_M/Z 392.033
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$SPLASH: splash10-00dj-8900000000-9309b3da7907bb3a8f43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 ClH4N+ 1 53.0027 0.39
60.0811 C3H10N+ 1 60.0808 4.89
65.0388 C5H5+ 1 65.0386 3.22
67.0543 C5H7+ 1 67.0542 1.62
69.07 C5H9+ 1 69.0699 1.93
70.0288 C3H4NO+ 1 70.0287 0.9
70.0652 C4H8N+ 1 70.0651 0.78
71.0856 C5H11+ 1 71.0855 0.5
72.0444 C3H6NO+ 1 72.0444 0.77
79.0543 C6H7+ 1 79.0542 0.81
81.0699 C6H9+ 1 81.0699 0.4
83.0856 C6H11+ 1 83.0855 0.99
84.0808 C5H10N+ 1 84.0808 0.86
85.0887 C5H11N+ 1 85.0886 1.32
88.0394 C3H6NO2+ 2 88.0393 1.22
93.07 C7H9+ 1 93.0699 1.56
95.0494 C6H7O+ 2 95.0491 2.42
95.0856 C7H11+ 1 95.0855 0.64
97.0648 C6H9O+ 2 97.0648 0.32
98.0601 C5H8NO+ 2 98.06 0.72
99.0442 C5H7O2+ 2 99.0441 1.27
105.0697 C8H9+ 1 105.0699 -1.91
107.0857 C8H11+ 1 107.0855 1.56
109.0647 C7H9O+ 2 109.0648 -0.4
109.1011 C8H13+ 1 109.1012 -0.75
112.0757 C6H10NO+ 2 112.0757 0.2
113.0599 C6H9O2+ 2 113.0597 1.5
113.0835 C6H11NO+ 2 113.0835 0.24
119.0857 C9H11+ 1 119.0855 1.06
121.0247 C2H5N2O4+ 1 121.0244 2.63
121.0284 C7H5O2+ 2 121.0284 -0.41
121.0396 C6H5N2O+ 2 121.0396 -0.63
121.1011 C9H13+ 1 121.1012 -0.49
122.0318 C2H6N2O4+ 1 122.0322 -3.07
123.0805 C8H11O+ 2 123.0804 0.77
125.0963 C8H13O+ 2 125.0961 1.54
132.9609 C5H3Cl2+ 1 132.9606 2.06
138.0104 C7H5ClN+ 2 138.0105 -0.4
149.0235 C8H5O3+ 2 149.0233 0.96
158.9763 C7H5Cl2+ 1 158.9763 0.33
159.9838 C7H6Cl2+ 1 159.9841 -1.85
161.9634 C6H4Cl2O+ 2 161.9634 0.42
166.0055 C8H5ClNO+ 3 166.0054 0.24
166.9218 C5H2Cl3+ 1 166.9217 1.07
167.0131 C8H6ClNO+ 3 167.0132 -0.57
167.0342 C5H10ClNO3+ 2 167.0344 -1.1
173.9871 C7H6Cl2N+ 2 173.9872 -0.41
174.9712 C7H5Cl2O+ 2 174.9712 -0.04
179.9297 C6H3Cl3+ 1 179.9295 1.41
180.0212 C9H7ClNO+ 3 180.0211 0.73
186.9713 C8H5Cl2O+ 2 186.9712 0.37
187.9792 C8H6Cl2O+ 2 187.979 0.76
192.9371 C7H4Cl3+ 1 192.9373 -1.34
194.9166 C6H2Cl3O+ 1 194.9166 -0.07
194.9531 C7H6Cl3+ 1 194.953 0.82
196.9322 C6H4Cl3O+ 1 196.9322 -0.26
201.982 C8H6Cl2NO+ 3 201.9821 -0.61
202.9906 C5H10Cl3N2+ 2 202.9904 0.98
204.9376 C8H4Cl3+ 1 204.9373 1.25
209.0604 C8H15Cl2N2+ 3 209.0607 -1.13
215.9978 C9H8Cl2NO+ 3 215.9977 0.22
222.948 C8H6Cl3O+ 1 222.9479 0.43
237.9589 C8H7Cl3NO+ 2 237.9588 0.4
244.0292 C11H12Cl2NO+ 3 244.029 0.66
245.037 C11H13Cl2NO+ 3 245.0369 0.61
273.9578 C14H4Cl2O2+ 3 273.9583 -1.7
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
53.0027 5143.6 9
60.0811 9189.1 16
65.0388 6532.6 11
67.0543 6196.1 11
69.07 10513.5 18
70.0288 332059.3 593
70.0652 267202.8 477
71.0856 51361.2 91
72.0444 5547.3 9
79.0543 2822.9 5
81.0699 8069.1 14
83.0856 5473.4 9
84.0808 2129.1 3
85.0887 22285.4 39
88.0394 2416.4 4
93.07 4836.2 8
95.0494 1906.7 3
95.0856 6098.4 10
97.0648 2065.5 3
98.0601 12990.9 23
99.0442 2042.3 3
105.0697 3039.1 5
107.0857 2191.8 3
109.0647 1630.4 2
109.1011 4699.1 8
112.0757 2213.5 3
113.0599 1620.2 2
113.0835 2567.9 4
119.0857 2318.3 4
121.0247 1590 2
121.0284 14520.6 25
121.0396 1628.7 2
121.1011 2333.2 4
122.0318 5122.8 9
123.0805 2404.7 4
125.0963 1569.2 2
132.9609 1597.8 2
138.0104 2517.2 4
149.0235 558659 999
158.9763 10729.5 19
159.9838 1431.2 2
161.9634 6832.2 12
166.0055 5091.7 9
166.9218 9940.5 17
167.0131 9120.8 16
167.0342 2775.6 4
173.9871 12222 21
174.9712 14921.7 26
179.9297 6446.3 11
180.0212 1644.3 2
186.9713 1938.3 3
187.9792 2576.1 4
192.9371 1727.2 3
194.9166 58673.3 104
194.9531 10381.7 18
196.9322 28404.5 50
201.982 12878.9 23
202.9906 2326.1 4
204.9376 2249.1 4
209.0604 1561.5 2
215.9978 2200 3
222.948 35161.5 62
237.9589 1584.1 2
244.0292 1863.4 3
245.037 6197.1 11
273.9578 1336.5 2
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