ACCESSION: MSBNK-Eawag_Additional_Specs-ET240203
RECORD_TITLE: PRP_M358b; 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 2402
CH$NAME: PRP_M358b
CH$NAME: CID 91079068
CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H17Cl2N3O3
CH$EXACT_MASS: 357.0647
CH$SMILES: CC(O)CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H17Cl2N3O3/c1-10(21)4-12-6-22-15(23-12,7-20-9-18-8-19-20)13-3-2-11(16)5-14(13)17/h2-3,5,8-10,12,21H,4,6-7H2,1H3
CH$LINK: PUBCHEM
CID:91079068
CH$LINK: INCHIKEY
ACQHZORIRZCPLG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10891628
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.6 min
AC$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$FOCUSED_ION: BASE_PEAK 199.1689
MS$FOCUSED_ION: PRECURSOR_M/Z 358.072
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$SPLASH: splash10-0a4i-6790000000-ec346988baf7ee094ec3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 ClH4N+ 1 53.0027 1.33
60.0811 C3H10N+ 1 60.0808 4.58
61.0287 C2H5O2+ 1 61.0284 4.48
65.0387 C5H5+ 1 65.0386 2.4
67.0543 C5H7+ 1 67.0542 1.17
70.04 C2H4N3+ 1 70.04 -0.02
71.0855 C5H11+ 1 71.0855 0.18
79.0542 C6H7+ 1 79.0542 -0.35
81.0697 C6H9+ 1 81.0699 -1.58
82.0399 C3H4N3+ 1 82.04 -0.42
83.0491 C5H7O+ 1 83.0491 -0.02
83.0855 C6H11+ 1 83.0855 -0.3
84.0556 C3H6N3+ 1 84.0556 -0.26
85.0284 C4H5O2+ 1 85.0284 -0.23
85.0648 C5H9O+ 1 85.0648 -0.14
87.044 C4H7O2+ 1 87.0441 -0.38
95.0854 C7H11+ 1 95.0855 -1.12
100.0505 C3H6N3O+ 1 100.0505 0.09
101.0596 C5H9O2+ 1 101.0597 -1.29
115.0389 C5H7O3+ 2 115.039 -0.57
123.0804 C8H11O+ 2 123.0804 -0.09
128.0453 C4H6N3O2+ 1 128.0455 -0.86
137.0154 C8H6Cl+ 1 137.0153 1.15
151.0184 C8H6ClN+ 2 151.0183 0.47
158.9763 C7H5Cl2+ 1 158.9763 -0.06
164.0385 C10H9Cl+ 1 164.0387 -1.51
166.0182 C9H7ClO+ 2 166.018 1.15
172.9555 C7H3Cl2O+ 1 172.9555 -0.11
172.9917 C8H7Cl2+ 1 172.9919 -1.31
174.9708 C7H5Cl2O+ 1 174.9712 -2.39
185.987 C8H6Cl2N+ 2 185.9872 -1.04
186.9711 C8H5Cl2O+ 1 186.9712 -0.61
188.9866 C8H7Cl2O+ 1 188.9868 -1.36
190.054 C12H11Cl+ 1 190.0544 -1.77
190.966 C7H5Cl2O2+ 1 190.9661 -0.46
199.0073 C10H9Cl2+ 1 199.0076 -1.58
200.9866 C9H7Cl2O+ 1 200.9868 -1.08
200.9978 C11H4ClNO+ 3 200.9976 1.1
204.0323 C10H7ClN3+ 3 204.0323 -0.11
204.9814 C8H7Cl2O2+ 2 204.9818 -1.96
213.0223 C11H11Cl2+ 2 213.0232 -4.46
216.9814 C9H7Cl2O2+ 2 216.9818 -1.71
220.0272 C10H7ClN3O+ 2 220.0272 0.12
228.9814 C10H7Cl2O2+ 2 228.9818 -1.47
228.9929 C9H7Cl2N2O+ 3 228.993 -0.42
256.0037 C10H8Cl2N3O+ 2 256.0039 -0.63
262.0378 C12H9ClN3O2+ 2 262.0378 0.09
298.0135 C15H7ClN2O3+ 2 298.014 -1.53
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
53.0027 1614.3 1
60.0811 10027.2 7
61.0287 24938.5 18
65.0387 9339.7 7
67.0543 241354.9 182
70.04 292452.8 220
71.0855 12719.4 9
79.0542 2516.7 1
81.0697 6471.9 4
82.0399 122335.8 92
83.0491 4043.7 3
83.0855 2326.6 1
84.0556 20118.5 15
85.0284 21176.4 15
85.0648 207831.9 156
87.044 10563.3 7
95.0854 3545.3 2
100.0505 96521.5 72
101.0596 1449.9 1
115.0389 9239.1 6
123.0804 1988.4 1
128.0453 19313.5 14
137.0154 2209.8 1
151.0184 11587.8 8
158.9763 573548.5 432
164.0385 2608.8 1
166.0182 1812 1
172.9555 27306.5 20
172.9917 36379.3 27
174.9708 1963.9 1
185.987 11029.7 8
186.9711 303089.4 228
188.9866 11590.1 8
190.054 2357.5 1
190.966 3132.7 2
199.0073 11040.9 8
200.9866 20733.2 15
200.9978 7953.5 5
204.0323 11530.7 8
204.9814 3766.2 2
213.0223 2407.3 1
216.9814 12406.8 9
220.0272 16044.3 12
228.9814 7372.3 5
228.9929 15419.7 11
256.0037 1324724.9 999
262.0378 2611.7 1
298.0135 3203.1 2
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