ACCESSION: MSBNK-Eawag_Additional_Specs-ET210101
RECORD_TITLE: CP_M308a; LC-ESI-QFT; MS2; CE: 35; R=70000; [M+H]+
DATE: 2016.01.07
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 2101
CH$NAME: CP_M308a
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H18ClN3O2
CH$EXACT_MASS: 307.1088
CH$SMILES: OCC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H18ClN3O2/c16-13-5-3-12(4-6-13)15(21,8-19-10-17-9-18-19)14(7-20)11-1-2-11/h3-6,9-11,14,20-21H,1-2,7-8H2
CH$LINK: INCHIKEY
IVFRBVSPAOYOOK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID30891620
CH$LINK: PUBCHEM
CID:133052776
AC$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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.5 min
AC$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 308.116
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 1.99.7
PK$SPLASH: splash10-00di-9200000000-3dbf48131d3067201347
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0544 C5H7+ 1 67.0542 2.29
69.0333 C4H5O+ 1 69.0335 -2.62
69.07 C5H9+ 1 69.0699 1.93
70.04 C2H4N3+ 1 70.04 0.23
71.0491 C4H7O+ 1 71.0491 -0.72
79.0543 C6H7+ 1 79.0542 0.93
81.0331 C5H5O+ 1 81.0335 -4.95
81.07 C6H9+ 1 81.0699 1.64
83.049 C5H7O+ 1 83.0491 -1.58
83.0855 C6H11+ 1 83.0855 -0.2
85.0646 C5H9O+ 1 85.0648 -1.78
89.0598 C4H9O2+ 1 89.0597 0.94
93.0696 C7H9+ 1 93.0699 -2.87
95.0856 C7H11+ 1 95.0855 0.66
101.0599 C5H9O2+ 1 101.0597 1.62
107.0853 C8H11+ 1 107.0855 -1.93
109.0649 C7H9O+ 2 109.0648 0.72
109.1012 C8H13+ 1 109.1012 0.21
111.0808 C7H11O+ 1 111.0804 3.14
119.0856 C9H11+ 1 119.0855 0.78
123.0805 C8H11O+ 2 123.0804 0.39
125.0152 C7H6Cl+ 1 125.0153 -0.35
134.0965 C9H12N+ 1 134.0964 0.48
135.1 C4H13N3O2+ 1 135.1002 -1.61
136.1204 C5H16N2O2+ 1 136.1206 -2.05
138.0219 C9H2N2+ 1 138.0212 4.86
138.9946 C7H4ClO+ 1 138.9945 0.58
151.0309 C9H8Cl+ 1 151.0309 0.1
155.0708 C5H14ClNO2+ 1 155.0708 0.21
162.022 C11H2N2+ 1 162.0212 4.63
163.0306 C10H8Cl+ 1 163.0309 -1.68
163.1325 C8H19O3+ 1 163.1329 -2.46
191.0623 C12H12Cl+ 1 191.0622 0.34
308.1159 C15H19ClN3O2+ 1 308.116 -0.3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0544 7549.4 11
69.0333 1645.2 2
69.07 15670.2 22
70.04 684979.3 999
71.0491 1555.9 2
79.0543 2628.7 3
81.0331 1501.6 2
81.07 10017.4 14
83.049 1905.4 2
83.0855 2681.4 3
85.0646 1694.8 2
89.0598 1997.6 2
93.0696 1902.3 2
95.0856 7712.4 11
101.0599 9295.6 13
107.0853 2587.7 3
109.0649 1852.5 2
109.1012 3231.9 4
111.0808 1464.2 2
119.0856 1938.7 2
123.0805 2661.1 3
125.0152 100532.9 146
134.0965 11865.7 17
135.1 6656.5 9
136.1204 1443 2
138.0219 2318.2 3
138.9946 24061.2 35
151.0309 10115.1 14
155.0708 2107.2 3
162.022 2286.7 3
163.0306 11815.2 17
163.1325 2631.1 3
191.0623 6612.2 9
308.1159 41856 61
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