ACCESSION: MSBNK-Eawag_Additional_Specs-ET201203
RECORD_TITLE: PRZ_M382; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$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$SPLASH: splash10-0a4i-1029000000-a24f6f8092248e9ff32a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -1.16
60.0444 C2H6NO+ 1 60.0444 -0.3
60.0808 C3H10N+ 1 60.0808 -0.12
67.0542 C5H7+ 1 67.0542 0.24
69.0699 C5H9+ 1 69.0699 -0.25
70.0287 C3H4NO+ 1 70.0287 -0.65
70.0651 C4H8N+ 1 70.0651 -0.22
72.0808 C4H10N+ 1 72.0808 0.91
74.0963 C4H12N+ 1 74.0964 -1.52
81.0698 C6H9+ 1 81.0699 -0.84
85.0284 C4H5O2+ 1 85.0284 -0.56
85.0886 C5H11N+ 1 85.0886 0.44
86.0963 C5H12N+ 1 86.0964 -1.51
88.0392 C3H6NO2+ 1 88.0393 -1.02
88.0756 C4H10NO+ 1 88.0757 -1.55
91.0542 C7H7+ 1 91.0542 -0.39
93.0698 C7H9+ 1 93.0699 -0.86
95.0854 C7H11+ 1 95.0855 -1.01
97.1013 C7H13+ 1 97.1012 0.83
101.0596 C5H9O2+ 1 101.0597 -1.13
106.0418 C4H9ClN+ 2 106.0418 -0.11
107.0854 C8H11+ 1 107.0855 -1.03
117.0698 C9H9+ 1 117.0699 -0.9
119.0851 C9H11+ 1 119.0855 -3.78
121.0649 C8H9O+ 2 121.0648 1.01
121.101 C9H13+ 1 121.1012 -1.14
123.1168 C9H15+ 1 123.1168 -0.51
125.0957 C8H13O+ 1 125.0961 -2.8
126.0217 C8H2N2+ 1 126.0212 3.42
129.0697 C10H9+ 1 129.0699 -1.25
131.0857 C10H11+ 1 131.0855 1.7
133.1012 C10H13+ 1 133.1012 0.06
135.1167 C10H15+ 1 135.1168 -0.62
145.1012 C11H13+ 1 145.1012 -0.1
153.0909 C9H13O2+ 2 153.091 -0.99
171.1167 C13H15+ 1 171.1168 -0.56
174.971 C7H5Cl2O+ 2 174.9712 -1.16
175.1478 C13H19+ 1 175.1481 -1.8
194.9163 C6H2Cl3O+ 1 194.9166 -1.34
195.0911 C13H11N2+ 1 195.0917 -2.7
201.982 C8H6Cl2NO+ 3 201.9821 -0.49
208.0521 C14H8O2+ 3 208.0519 0.93
222.9482 C8H6Cl3O+ 1 222.9479 1.39
225.9773 C5H6Cl2N3O3+ 1 225.9781 -3.51
237.9588 C8H7Cl3NO+ 2 237.9588 -0.06
239.9745 C8H9Cl3NO+ 2 239.9744 0.33
244.029 C11H12Cl2NO+ 3 244.029 -0.18
245.0369 C11H13Cl2NO+ 3 245.0369 0.08
248.0227 C11H7ClN3O2+ 3 248.0221 2.09
265.9537 C9H7Cl3NO2+ 2 265.9537 0.18
280.0057 C11H13Cl3NO+ 2 280.0057 -0.03
282.0216 C11H15Cl3NO+ 2 282.0214 0.95
283.9644 C9H9Cl3NO3+ 1 283.9643 0.36
308.0006 C12H13Cl3NO2+ 1 308.0006 -0.12
326.011 C12H15Cl3NO3+ 1 326.0112 -0.59
337.0277 C13H16Cl3N2O2+ 1 337.0272 1.66
365.0215 C14H16Cl3N2O3+ 1 365.0221 -1.55
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
59.0491 2652.7 1
60.0444 12018.6 8
60.0808 2351 1
67.0542 1748.9 1
69.0699 2695.3 2
70.0287 102149.1 76
70.0651 53881.7 40
72.0808 1456.3 1
74.0963 5880.5 4
81.0698 2559.7 1
85.0284 2735.1 2
85.0886 20389.4 15
86.0963 1739.8 1
88.0392 1967.7 1
88.0756 1706.9 1
91.0542 2687 2
93.0698 1538.7 1
95.0854 2734 2
97.1013 1466.5 1
101.0596 2120.1 1
106.0418 2147.6 1
107.0854 2922.1 2
117.0698 2045.4 1
119.0851 2063.9 1
121.0649 1597.9 1
121.101 5270 3
123.1168 1427.9 1
125.0957 1718.5 1
126.0217 1436.9 1
129.0697 1440.6 1
131.0857 2418.4 1
133.1012 1572.1 1
135.1167 2152 1
145.1012 2712.9 2
153.0909 1351.1 1
171.1167 1747.5 1
174.971 5266.5 3
175.1478 1512 1
194.9163 2815 2
195.0911 5171 3
201.982 16073.1 11
208.0521 1737.4 1
222.9482 18676.7 13
225.9773 1341.8 1
237.9588 6381 4
239.9745 100766 75
244.029 28158.8 20
245.0369 5957.8 4
248.0227 1755.1 1
265.9537 100726.2 75
280.0057 44552 33
282.0216 29680.3 22
283.9644 23880.8 17
308.0006 1340379.8 999
326.011 2230.1 1
337.0277 7460.5 5
365.0215 24033.8 17
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