ACCESSION: MSBNK-Eawag_Additional_Specs-ET200504
RECORD_TITLE: PRZ_M392b; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$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$SPLASH: splash10-00dj-5900000000-21aa3c0bf6db0cf7c67e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 ClH4N+ 1 53.0027 1.04
55.0184 ClH6N+ 1 55.0183 0.98
59.0495 ClH10N+ 1 59.0496 -3.01
65.0388 C5H5+ 1 65.0386 3.22
66.0421 H6N2O2+ 1 66.0424 -4.48
67.0543 C5H7+ 1 67.0542 1.4
69.0699 C5H9+ 1 69.0699 0.61
70.0288 C3H4NO+ 1 70.0287 0.79
70.0652 C4H8N+ 1 70.0651 0.67
71.0492 C4H7O+ 1 71.0491 0.73
71.0856 C5H11+ 1 71.0855 0.5
72.0444 C3H6NO+ 1 72.0444 0.45
72.089 H12N2O2+ 1 72.0893 -4.97
79.0542 C6H7+ 1 79.0542 0.23
81.0699 C6H9+ 1 81.0699 0.87
83.0492 C5H7O+ 1 83.0491 0.17
83.0855 C6H11+ 1 83.0855 -0.57
84.0807 C5H10N+ 1 84.0808 -0.78
91.0543 C7H7+ 1 91.0542 0.82
93.0335 C6H5O+ 2 93.0335 0.42
93.0699 C7H9+ 1 93.0699 0.17
95.0492 C6H7O+ 2 95.0491 0.41
95.0856 C7H11+ 1 95.0855 0.8
97.0649 C6H9O+ 2 97.0648 0.63
98.06 C5H8NO+ 1 98.06 -0.21
105.0699 C8H9+ 1 105.0699 -0.09
109.0648 C7H9O+ 2 109.0648 0.09
109.101 C8H13+ 1 109.1012 -1.59
111.0441 C6H7O2+ 2 111.0441 0.13
111.0805 C7H11O+ 2 111.0804 0.88
112.0474 CH8N2O4+ 1 112.0479 -3.75
112.0755 C6H10NO+ 1 112.0757 -1.98
119.0858 C9H11+ 1 119.0855 2.6
121.0284 C7H5O2+ 2 121.0284 0.15
121.0397 C6H5N2O+ 2 121.0396 0.32
122.0317 C2H6N2O4+ 1 122.0322 -3.82
122.0429 CH6N4O3+ 1 122.0434 -4.35
122.9997 C7H4Cl+ 1 122.9996 0.43
123.0804 C8H11O+ 2 123.0804 -0.28
125.0153 C7H6Cl+ 1 125.0153 0.53
132.9607 C5H3Cl2+ 1 132.9606 0.33
133.101 C10H13+ 1 133.1012 -1.25
149.0235 C8H5O3+ 2 149.0233 0.96
152.0027 C5H8Cl2N+ 2 152.0028 -1.17
158.9764 C7H5Cl2+ 1 158.9763 1
159.9841 C7H6Cl2+ 1 159.9841 -0.33
160.9557 C6H3Cl2O+ 2 160.9555 0.88
161.9634 C6H4Cl2O+ 2 161.9634 0.42
166.9217 C5H2Cl3+ 1 166.9217 0.34
173.9876 C7H6Cl2N+ 1 173.9872 2.22
174.9713 C7H5Cl2O+ 2 174.9712 0.31
179.9293 C6H3Cl3+ 1 179.9295 -1.13
180.0214 C6H10Cl2N2+ 3 180.0216 -0.88
181.0494 C6H12ClNO3+ 1 181.05 -3.56
187.9792 C8H6Cl2O+ 2 187.979 0.76
192.9371 C7H4Cl3+ 1 192.9373 -1.34
194.9167 C6H2Cl3O+ 1 194.9166 0.48
196.9321 C6H4Cl3O+ 1 196.9322 -0.72
200.0605 C7H16Cl2NO+ 2 200.0603 0.85
202.99 C8H7Cl2NO+ 3 202.9899 0.38
203.0449 C10H7N2O3+ 2 203.0451 -1.08
206.9275 C6H2Cl3N2+ 1 206.9278 -1.51
276.9904 C7H12Cl3N2O3+ 1 276.9908 -1.41
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
53.0027 10706 26
55.0184 1179.9 2
59.0495 1505.5 3
65.0388 31358.4 78
66.0421 5960.6 14
67.0543 7473.5 18
69.0699 6022.6 15
70.0288 202904.3 507
70.0652 143597.7 359
71.0492 1783 4
71.0856 17544.3 43
72.0444 2569.7 6
72.089 4629 11
79.0542 8245.9 20
81.0699 8486.9 21
83.0492 1514.1 3
83.0855 2193.9 5
84.0807 1375.9 3
91.0543 5665.4 14
93.0335 14011.8 35
93.0699 2197.3 5
95.0492 1321.7 3
95.0856 6603.2 16
97.0649 1890.9 4
98.06 6554.6 16
105.0699 1957.1 4
109.0648 1510.2 3
109.101 2098.5 5
111.0441 12252.5 30
111.0805 1474 3
112.0474 1526.4 3
112.0755 2001.4 5
119.0858 1425.8 3
121.0284 110636.6 276
121.0397 24481.1 61
122.0317 36441.5 91
122.0429 2949.4 7
122.9997 2938.4 7
123.0804 1631 4
125.0153 6971.2 17
132.9607 18067.3 45
133.101 1315.6 3
149.0235 399484 999
152.0027 1434.8 3
158.9764 12917.5 32
159.9841 7855.6 19
160.9557 10904.3 27
161.9634 32052.9 80
166.9217 49670.9 124
173.9876 2163.3 5
174.9713 6065.8 15
179.9293 13389.5 33
180.0214 1509.5 3
181.0494 2021.6 5
187.9792 5678.9 14
192.9371 1743.3 4
194.9167 32673 81
196.9321 13513.7 33
200.0605 1378.8 3
202.99 1149.2 2
203.0449 1239.8 3
206.9275 2253.5 5
276.9904 1194 2
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