ACCESSION: MSBNK-Eawag_Additional_Specs-ET240204
RECORD_TITLE: PRP_M358b; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 14.6 min
AC$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$SPLASH: splash10-0a4i-3900000000-81aa8f0a394cc93da3d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0027 ClH4N+ 1 53.0027 -0.04
57.0339 ClH8N+ 1 57.034 -1.31
59.0495 ClH10N+ 1 59.0496 -2.43
60.081 C3H10N+ 1 60.0808 3.62
61.0287 C2H5O2+ 1 61.0284 4.67
65.0387 C5H5+ 1 65.0386 1.93
67.0543 C5H7+ 1 67.0542 1.05
69.0698 C5H9+ 1 69.0699 -0.72
70.04 C2H4N3+ 1 70.04 -0.12
71.0855 C5H11+ 1 71.0855 -0.57
72.9839 C3H2Cl+ 1 72.984 -0.78
79.0541 C6H7+ 1 79.0542 -1.7
81.0698 C6H9+ 1 81.0699 -1.29
82.04 C3H4N3+ 1 82.04 -0.05
83.0493 C5H7O+ 2 83.0491 1.36
84.0556 C3H6N3+ 1 84.0556 -0.53
85.0284 C4H5O2+ 1 85.0284 -0.32
85.0648 C5H9O+ 1 85.0648 -0.32
87.044 C4H7O2+ 1 87.0441 -1
89.0383 C7H5+ 1 89.0386 -3.06
95.0853 C7H11+ 1 95.0855 -2.24
100.0505 C3H6N3O+ 1 100.0505 -0.14
102.0464 C8H6+ 1 102.0464 -0.15
105.0696 C8H9+ 1 105.0699 -3.07
122.9995 C7H4Cl+ 1 122.9996 -1.12
124.0074 C7H5Cl+ 1 124.0074 0.05
125.0152 C7H6Cl+ 1 125.0153 -0.57
128.0617 C10H8+ 1 128.0621 -2.87
129.07 C10H9+ 1 129.0699 0.72
137.0154 C8H6Cl+ 1 137.0153 1.04
143.0854 C11H11+ 1 143.0855 -0.96
146.9762 C6H5Cl2+ 1 146.9763 -0.29
151.0183 C8H6ClN+ 2 151.0183 -0.23
152.0019 C8H5ClO+ 1 152.0023 -2.68
153.0102 C8H6ClO+ 2 153.0102 0.25
158.9763 C7H5Cl2+ 1 158.9763 -0.15
163.0308 C10H8Cl+ 1 163.0309 -0.79
164.0387 C10H9Cl+ 1 164.0387 0.07
166.0177 C9H7ClO+ 2 166.018 -1.98
170.9763 C8H5Cl2+ 1 170.9763 0.29
171.0206 C8H8ClO2+ 2 171.0207 -0.53
171.9715 C7H4Cl2N+ 2 171.9715 0.04
172.9555 C7H3Cl2O+ 1 172.9555 -0.46
172.9918 C8H7Cl2+ 1 172.9919 -0.51
183.9716 C8H4Cl2N+ 2 183.9715 0.47
184.9916 C9H7Cl2+ 1 184.9919 -1.87
185.9873 C8H6Cl2N+ 2 185.9872 0.77
186.9711 C8H5Cl2O+ 1 186.9712 -0.69
188.9861 C8H7Cl2O+ 2 188.9868 -3.78
190.9661 C7H5Cl2O2+ 1 190.9661 -0.3
199.0073 C10H9Cl2+ 1 199.0076 -1.27
200.9865 C9H7Cl2O+ 2 200.9868 -1.76
200.9985 C8H7Cl2N2+ 2 200.9981 2.02
204.0325 C10H7ClN3+ 2 204.0323 1.01
220.0275 C10H7ClN3O+ 2 220.0272 1.09
228.9934 C9H7Cl2N2O+ 2 228.993 1.71
256.0037 C10H8Cl2N3O+ 2 256.0039 -0.87
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0027 2990.3 2
57.0339 11522.2 8
59.0495 2534.2 1
60.081 3064.8 2
61.0287 16555.4 11
65.0387 19156.2 13
67.0543 203164.3 145
69.0698 3099.6 2
70.04 154948.2 110
71.0855 6842.9 4
72.9839 1871.2 1
79.0541 2371 1
81.0698 9710.5 6
82.04 44084 31
83.0493 1868.8 1
84.0556 28761.7 20
85.0284 14597.1 10
85.0648 85680.8 61
87.044 10457 7
89.0383 2026.3 1
95.0853 3320.2 2
100.0505 38463.3 27
102.0464 7168.7 5
105.0696 1770.3 1
122.9995 17143.9 12
124.0074 2901.5 2
125.0152 8353.9 5
128.0617 1870.5 1
129.07 6754.1 4
137.0154 24241.3 17
143.0854 2264.1 1
146.9762 3159.2 2
151.0183 26643.8 19
152.0019 1871.3 1
153.0102 10546.6 7
158.9763 1397115.8 999
163.0308 3147.9 2
164.0387 12034 8
166.0177 3132.2 2
170.9763 6793.2 4
171.0206 3554.4 2
171.9715 8504.9 6
172.9555 69629.9 49
172.9918 21287.6 15
183.9716 2728.9 1
184.9916 2031.6 1
185.9873 3188.9 2
186.9711 141543.1 101
188.9861 1911.2 1
190.9661 3734.4 2
199.0073 3157.4 2
200.9865 1594.5 1
200.9985 2444.8 1
204.0325 12955.4 9
220.0275 3557.9 2
228.9934 3298.3 2
256.0037 79604 56
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