ACCESSION: MSBNK-CASMI_2016-SM840702
RECORD_TITLE: Epoxiconazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8407
CH$NAME: Epoxiconazole
CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H13ClFN3O
CH$EXACT_MASS: 329.07312
CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=CC=CC=C1Cl
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
CH$LINK: CAS
135319-73-2
CH$LINK: CHEBI
83758
CH$LINK: PUBCHEM
CID:3317081
CH$LINK: INCHIKEY
ZMYFCFLJBGAQRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2564795
CH$LINK: COMPTOX
DTXSID1040372
AC$INSTRUMENT: Q Exactive Plus 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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.960 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.08
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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0903000000-2c9cf1688c7b99e05c39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 1.02
75.023 C6H3+ 2 75.0229 0.32
77.0386 C6H5+ 2 77.0386 0.12
91.0542 C7H7+ 2 91.0542 -0.17
95.029 C6H4F+ 1 95.0292 -1.2
95.0491 C6H7O+ 2 95.0491 0.04
101.0385 C8H5+ 2 101.0386 -0.93
109.0448 C7H6F+ 1 109.0448 0.39
113.0153 C6H6Cl+ 2 113.0153 0.05
113.0397 C6H6FO+ 2 113.0397 -0.26
119.0491 C8H7O+ 3 119.0491 -0.16
121.0448 C8H6F+ 1 121.0448 0.09
123.0241 C7H4FO+ 2 123.0241 0.04
129.0448 C8H5N2+ 1 129.0447 0.32
138.9944 C7H4ClO+ 2 138.9945 -0.51
141.0101 C7H6ClO+ 2 141.0102 -0.38
190.0776 C10H9FN3+ 2 190.0775 0.31
196.0686 C14H9F+ 1 196.0683 1.38
197.0761 C14H10F+ 1 197.0761 0.15
231.0373 C14H9ClF+ 1 231.0371 0.68
261.0483 C15H11ClFO+ 1 261.0477 2.44
274.0429 C15H10ClFNO+ 1 274.0429 -0.13
330.0805 C17H14ClFN3O+ 1 330.0804 0.25
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
70.04 25238856 99
75.023 1389331.2 5
77.0386 1580224.9 6
91.0542 3442133 13
95.029 590356.1 2
95.0491 985120.5 3
101.0385 1871625.1 7
109.0448 927963.1 3
113.0153 2464742.8 9
113.0397 1475633.9 5
119.0491 2731117.5 10
121.0448 252602240 999
123.0241 68056544 269
129.0448 10426696 41
138.9944 3447264.2 13
141.0101 23433714 92
190.0776 432215 1
196.0686 356883.3 1
197.0761 299934.7 1
231.0373 326268.8 1
261.0483 740382.9 2
274.0429 281402 1
330.0805 141280704 558
//
