ACCESSION: MSBNK-Eawag_Additional_Specs-ET200604
RECORD_TITLE: PRZ_M392a; LC-ESI-QFT; MS2; CE: 60; 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 2006
CH$NAME: PRZ_M392a
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H16Cl3N3O3
CH$EXACT_MASS: 391.0257
CH$SMILES: CC(O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H16Cl3N3O3/c1-10(22)8-20(15(23)21-3-2-19-9-21)4-5-24-14-12(17)6-11(16)7-13(14)18/h2-3,6-7,9-10,22H,4-5,8H2,1H3
CH$LINK: INCHIKEY
YXJSNOWMOJFNPG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80891610
CH$LINK: PUBCHEM
CID:133052767
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 13.9 min
AC$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$FOCUSED_ION: BASE_PEAK 199.1691
MS$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$SPLASH: splash10-014j-9600000000-bc125aa1a42d4bfe1bc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 ClH4N+ 1 53.0027 0.39
55.0183 ClH6N+ 1 55.0183 0.29
59.0495 ClH10N+ 1 59.0496 -2.36
65.0388 C5H5+ 1 65.0386 2.99
66.0421 H6N2O2+ 1 66.0424 -4.83
67.0544 C5H7+ 1 67.0542 2.65
69.0448 C3H5N2+ 1 69.0447 0.91
70.0288 C3H4NO+ 1 70.0287 0.57
70.0651 C4H8N+ 1 70.0651 0.23
71.0855 C5H11+ 1 71.0855 0.18
81.0699 C6H9+ 1 81.0699 0.4
84.0809 C5H10N+ 1 84.0808 0.95
93.0335 C6H5O+ 1 93.0335 -0.16
93.0698 C7H9+ 1 93.0699 -0.82
94.0369 CH6N2O3+ 1 94.0373 -3.97
100.0394 C4H6NO2+ 2 100.0393 0.73
111.0441 C6H7O2+ 2 111.0441 0.82
112.0476 CH8N2O4+ 1 112.0479 -2.46
113.0598 C6H9O2+ 2 113.0597 0.62
121.0284 C7H5O2+ 2 121.0284 0.28
121.0397 C6H5N2O+ 2 121.0396 0.26
122.0318 C2H6N2O4+ 1 122.0322 -3.32
122.043 CH6N4O3+ 1 122.0434 -3.22
124.0606 ClH13N2O3+ 1 124.0609 -2.98
128.0705 C6H10NO2+ 2 128.0706 -1.14
149.0235 C8H5O3+ 2 149.0233 0.96
158.9757 C7H5Cl2+ 1 158.9763 -3.51
161.9635 C6H4Cl2O+ 2 161.9634 0.51
167.0338 C5H10ClNO3+ 1 167.0344 -3.66
179.9299 C6H3Cl3+ 1 179.9295 2.34
192.9371 C7H4Cl3+ 1 192.9373 -0.87
194.9163 C6H2Cl3O+ 1 194.9166 -1.17
196.9317 C6H4Cl3O+ 2 196.9322 -2.43
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0027 1760.2 2
55.0183 8042 10
59.0495 1365 1
65.0388 35044.5 45
66.0421 8608.5 11
67.0544 2345.2 3
69.0448 769276.6 999
70.0288 2931 3
70.0651 10993.6 14
71.0855 19416.2 25
81.0699 1736 2
84.0809 1603.1 2
93.0335 15879.7 20
93.0698 1437.9 1
94.0369 5339.4 6
100.0394 23038 29
111.0441 10689.7 13
112.0476 2751.7 3
113.0598 2276 2
121.0284 105648.4 137
121.0397 27763 36
122.0318 48863 63
122.043 8809.3 11
124.0606 1169.1 1
128.0705 1670.5 2
149.0235 420594.3 546
158.9757 1602.9 2
161.9635 1635.4 2
167.0338 2636.8 3
179.9299 1609.1 2
192.9371 2500.9 3
194.9163 1606.7 2
196.9317 2052.5 2
//
