ACCESSION: MSBNK-Eawag_Additional_Specs-ET220001
RECORD_TITLE: Epoxiconazole (EP); LC-ESI-QFT; MS2; CE: 25; 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 Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2200
CH$NAME: Epoxiconazole (EP)
CH$NAME: 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H13ClFN3O
CH$EXACT_MASS: 329.0731
CH$SMILES: FC1=CC=C(C=C1)[C@]1(CN2C=NC=N2)O[C@H]1C1=CC=CC=C1Cl
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m0/s1
CH$LINK: CHEBI
83761
CH$LINK: PUBCHEM
CID:11759286
CH$LINK: INCHIKEY
ZMYFCFLJBGAQRS-IRXDYDNUSA-N
CH$LINK: CHEMSPIDER
9933985
CH$LINK: COMPTOX
DTXSID40891575
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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 (nominal)
AC$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 16.0 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 330.0806
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
MS$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-0901000000-a7b700ed5ac40388f3c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 -0.19
75.0232 C6H3+ 1 75.0229 2.98
95.0292 C6H4F+ 1 95.0292 0.27
95.0491 C6H7O+ 2 95.0491 -0.54
109.0446 C7H6F+ 1 109.0448 -2.15
121.0447 C8H6F+ 1 121.0448 -0.78
123.0239 C7H4FO+ 1 123.0241 -1.38
129.0449 C8H5N2+ 1 129.0447 1.44
138.9944 C7H4ClO+ 2 138.9945 -0.71
141.0101 C2H5ClFN3O+ 2 141.01 0.57
190.0776 C15H10+ 2 190.0777 -0.38
233.0524 C14H11ClF+ 1 233.0528 -1.77
261.0474 C15H11ClFO+ 2 261.0477 -1.14
312.0691 C17H12ClFN3+ 1 312.0698 -2.34
330.0803 C17H14ClFN3O+ 1 330.0804 -0.2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
70.04 62020000 82
75.0232 3555543.5 4
95.0292 1569598.2 2
95.0491 775149.3 1
109.0446 1499226.1 2
121.0447 746951232 999
123.0239 229101024 306
129.0449 3101248 4
138.9944 9638640 12
141.0101 108984808 145
190.0776 3970007.2 5
233.0524 1131328.2 1
261.0474 5189194 6
312.0691 1478376.9 1
330.0803 227857376 304
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