ACCESSION: MSBNK-Eawag_Additional_Specs-ET210301
RECORD_TITLE: CP_M308c; 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 2103
CH$NAME: CP_M308c
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H18ClN3O2
CH$EXACT_MASS: 307.1088
CH$SMILES: CC(C1CC1)C(O)(CN1C=NC(O)=N1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H18ClN3O2/c1-10(11-2-3-11)15(21,8-19-9-17-14(20)18-19)12-4-6-13(16)7-5-12/h4-7,9-11,21H,2-3,8H2,1H3,(H,18,20)
CH$LINK: INCHIKEY
KDVNSJWEDNCKDY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50891622
CH$LINK: PUBCHEM
CID:133052778
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.8 min
AC$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$SPLASH: splash10-000i-9300000000-8ab811ff4aeb6a802bb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 2.79
67.0543 C5H7+ 1 67.0542 1.54
69.0333 C4H5O+ 1 69.0335 -2.91
69.0699 C5H9+ 1 69.0699 0.63
70.0401 C2H4N3+ 1 70.04 2.38
71.0493 C4H7O+ 1 71.0491 1.81
71.0858 C5H11+ 1 71.0855 3.42
79.0542 C6H7+ 1 79.0542 0.17
81.0699 C6H9+ 1 81.0699 0.41
83.0495 C5H7O+ 1 83.0491 4.56
83.0855 C6H11+ 1 83.0855 -0.2
84.0446 C4H6NO+ 2 84.0444 2.61
85.0286 C4H5O2+ 1 85.0284 2.4
85.0649 C5H9O+ 1 85.0648 1.04
86.0349 C2H4N3O+ 1 86.0349 -0.09
89.0597 C4H9O2+ 1 89.0597 -0.29
90.0172 H2N4O2+ 1 90.0172 -0.07
91.0543 C7H7+ 1 91.0542 0.48
92.0815 C2H10N3O+ 1 92.0818 -4.11
93.0698 C7H9+ 1 93.0699 -1.04
95.0487 C6H7O+ 1 95.0491 -4.22
95.0855 C7H11+ 1 95.0855 0.14
96.0891 C2H12N2O2+ 1 96.0893 -2.7
97.0648 C6H9O+ 1 97.0648 0.3
97.1013 C7H13+ 1 97.1012 1.68
99.0444 C5H7O2+ 1 99.0441 3.88
101.0598 C5H9O2+ 1 101.0597 0.83
107.049 C7H7O+ 1 107.0491 -1.04
107.0856 C8H11+ 1 107.0855 0.96
109.0647 C7H9O+ 2 109.0648 -0.47
109.1011 C8H13+ 1 109.1012 -0.43
111.0805 C7H11O+ 1 111.0804 0.35
113.0598 C6H9O2+ 1 113.0597 0.57
119.049 C8H7O+ 1 119.0491 -1.61
119.0854 C9H11+ 1 119.0855 -0.81
121.0649 C8H9O+ 2 121.0648 0.65
121.1013 C9H13+ 1 121.1012 0.85
122.0685 C3H10N2O3+ 1 122.0686 -0.52
123.0802 C8H11O+ 1 123.0804 -2.12
125.0152 C7H6Cl+ 1 125.0153 -0.11
127.1109 C6H13N3+ 1 127.1104 4.18
130.0507 C2H11ClN2O2+ 1 130.0504 2.72
133.065 C9H9O+ 2 133.0648 1.34
133.1009 C10H13+ 1 133.1012 -2.31
134.0966 C9H12N+ 1 134.0964 1.08
135.0806 C9H11O+ 2 135.0804 1.32
135.1168 C10H15+ 1 135.1168 -0.05
137.0965 C6H16ClN+ 2 137.0966 -0.94
138.9945 C7H4ClO+ 1 138.9945 -0.5
140.1428 C9H18N+ 1 140.1434 -3.9
145.1015 C11H13+ 1 145.1012 1.95
149.0973 C7H16ClN+ 1 149.0966 4.77
149.1328 C11H17+ 1 149.1325 2.3
151.0745 C7H9N3O+ 1 151.074 3.16
153.1276 C10H17O+ 1 153.1274 1.23
159.1176 C12H15+ 1 159.1168 4.8
161.096 C11H13O+ 2 161.0961 -0.38
163.1112 C11H15O+ 2 163.1117 -3.26
163.1479 C12H19+ 1 163.1481 -1.64
164.0798 C2H15ClN3O3+ 1 164.0796 0.94
165.0464 C10H10Cl+ 1 165.0466 -1
173.0965 C9H16ClN+ 2 173.0966 -0.57
174.1277 C12H16N+ 1 174.1277 -0.09
179.0485 C11H5N3+ 2 179.0478 3.64
210.1283 C15H16N+ 1 210.1277 2.54
221.1522 C12H19N3O+ 1 221.1523 -0.47
224.1048 C9H19ClNO3+ 2 224.1048 -0.03
250.123 C14H19ClN2+ 1 250.1231 -0.39
252.1018 C13H17ClN2O+ 1 252.1024 -2.31
278.1192 C15H19ClN2O+ 1 278.118 4.05
308.1157 C15H19ClN3O2+ 1 308.116 -0.91
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
55.0544 1699.2 1
67.0543 8438.7 8
69.0333 2206.1 2
69.0699 19862 19
70.0401 1644.4 1
71.0493 8155.9 7
71.0858 1510.7 1
79.0542 3462.9 3
81.0699 19417.2 18
83.0495 2192.2 2
83.0855 8610.9 8
84.0446 2168.6 2
85.0286 1483.3 1
85.0649 9487 9
86.0349 1034547.1 999
89.0597 2754.7 2
90.0172 14822.9 14
91.0543 2108.5 2
92.0815 1481.3 1
93.0698 3591.1 3
95.0487 3508.6 3
95.0855 9181.4 8
96.0891 1839.7 1
97.0648 3436.1 3
97.1013 7102.5 6
99.0444 1516.9 1
101.0598 7988.5 7
107.049 2020.1 1
107.0856 10690.8 10
109.0647 3302.2 3
109.1011 6893.1 6
111.0805 2147.5 2
113.0598 2690.8 2
119.049 2170.3 2
119.0854 4160.1 4
121.0649 10400.4 10
121.1013 8619.8 8
122.0685 2310.5 2
123.0802 7229.1 6
125.0152 323922.7 312
127.1109 1855.8 1
130.0507 2371.5 2
133.065 1689.2 1
133.1009 2097.3 2
134.0966 10987.2 10
135.0806 6537.6 6
135.1168 3820.3 3
137.0965 2137.1 2
138.9945 11930.4 11
140.1428 1655.6 1
145.1015 3852.4 3
149.0973 1972.4 1
149.1328 1971.6 1
151.0745 1965.3 1
153.1276 1879.1 1
159.1176 1659.2 1
161.096 1842.1 1
163.1112 2935.1 2
163.1479 2025.2 1
164.0798 1809.8 1
165.0464 2079.7 2
173.0965 2087.3 2
174.1277 3482.3 3
179.0485 2244.3 2
210.1283 2670.3 2
221.1522 2103.7 2
224.1048 2008.5 1
250.123 13155.8 12
252.1018 42040 40
278.1192 2077.1 2
308.1157 22066.2 21
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