ACCESSION: MSBNK-Eawag_Additional_Specs-ET210201
RECORD_TITLE: CP_M308b; 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 2102
CH$NAME: CP_M308b
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H18ClN3O2
CH$EXACT_MASS: 307.1088
CH$SMILES: CC(C1CC1)C(O)(CN1N=CN=C1O)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H18ClN3O2/c1-10(11-2-3-11)15(21,8-19-14(20)17-9-18-19)12-4-6-13(16)7-5-12/h4-7,9-11,21H,2-3,8H2,1H3,(H,17,18,20)
CH$LINK: INCHIKEY
PCNSTTQWJVIKMC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90891621
CH$LINK: PUBCHEM
CID:137267385
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.1 min
AC$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$SPLASH: splash10-00kr-9260000000-f99698703d838526167c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0654 C3H8N+ 1 58.0651 4.21
59.0494 C3H7O+ 1 59.0491 4.55
67.0543 C5H7+ 1 67.0542 0.94
69.0699 C5H9+ 1 69.0699 0.19
70.0401 C2H4N3+ 1 70.04 1.23
71.0491 C4H7O+ 1 71.0491 -0.72
73.0649 C4H9O+ 1 73.0648 0.8
81.0699 C6H9+ 1 81.0699 0.04
83.049 C5H7O+ 1 83.0491 -1.58
83.0856 C6H11+ 1 83.0855 1.36
84.0446 C4H6NO+ 2 84.0444 2.26
85.0647 C5H9O+ 1 85.0648 -0.6
86.0349 C2H4N3O+ 1 86.0349 -0.09
90.0913 C4H12NO+ 1 90.0913 0
93.0695 C7H9+ 1 93.0699 -4.26
94.0728 H8N5O+ 1 94.0723 4.72
95.0856 C7H11+ 1 95.0855 0.88
97.1014 C7H13+ 1 97.1012 1.99
99.0436 C5H7O2+ 1 99.0441 -4.4
101.0597 C5H9O2+ 1 101.0597 -0.16
104.0577 C3H8N2O2+ 1 104.058 -3.45
105.0698 C8H9+ 1 105.0699 -0.83
109.101 C8H13+ 1 109.1012 -1.25
111.0802 C7H11O+ 1 111.0804 -2.62
113.0823 C4H9N4+ 1 113.0822 0.77
121.1012 C9H13+ 1 121.1012 0.03
123.117 C9H15+ 1 123.1168 1.49
125.0152 C7H6Cl+ 1 125.0153 -0.35
134.0963 C9H12N+ 1 134.0964 -1.01
135.0998 C4H13N3O2+ 1 135.1002 -2.95
136.0751 C8H10NO+ 1 136.0757 -4.41
137.0598 C8H9O2+ 2 137.0597 0.32
138.9948 C7H4ClO+ 1 138.9945 1.88
139.0312 C8H8Cl+ 1 139.0309 1.98
143.0861 C11H11+ 1 143.0855 4.29
155.0259 C8H8ClO+ 1 155.0258 0.72
165.0465 C10H10Cl+ 1 165.0466 -0.15
193.1215 C10H15N3O+ 2 193.121 2.78
203.1427 C14H19O+ 1 203.143 -1.48
308.1154 C15H19ClN3O2+ 1 308.116 -2.18
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
58.0654 10959.6 7
59.0494 2361.4 1
67.0543 3237.3 2
69.0699 22547.5 15
70.0401 10000.1 6
71.0491 2204.6 1
73.0649 2526.4 1
81.0699 4114.8 2
83.049 2275.2 1
83.0856 3356.9 2
84.0446 2519.1 1
85.0647 2557.7 1
86.0349 1433756.2 999
90.0913 101341.5 70
93.0695 3537.8 2
94.0728 1688.1 1
95.0856 7320.4 5
97.1014 2075.5 1
99.0436 2038.9 1
101.0597 9859.1 6
104.0577 1598 1
105.0698 3079 2
109.101 2403.3 1
111.0802 2805.6 1
113.0823 1502.9 1
121.1012 3659.1 2
123.117 1605.4 1
125.0152 400840.1 279
134.0963 14101.7 9
135.0998 8785.2 6
136.0751 1977.4 1
137.0598 2221.1 1
138.9948 17497.4 12
139.0312 3628.6 2
143.0861 1764.5 1
155.0259 3874.7 2
165.0465 3630.2 2
193.1215 2095.9 1
203.1427 14094.1 9
219.1744 1185187 825
308.1154 49564.7 34
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