ACCESSION: MSBNK-Eawag-EA009506
RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 95
CH$NAME: Epoxiconazole
CH$NAME: 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H13ClFN3O
CH$EXACT_MASS: 329.0726
CH$SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
CH$LINK: CAS
133855-98-8
CH$LINK: KEGG
C11229
CH$LINK: PUBCHEM
CID:107901
CH$LINK: INCHIKEY
ZMYFCFLJBGAQRS-IAGOWNOFSA-N
CH$LINK: CHEMSPIDER
97030
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.0812
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-0900000000-182acf63ab4cbd5cc724
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.38
71.0292 C4H4F+ 1 71.0292 0.21
75.0231 C6H3+ 2 75.0229 1.91
77.0385 C6H5+ 2 77.0386 -0.6
91.0543 C7H7+ 2 91.0542 1.03
95.029 C6H4F+ 1 95.0292 -1.63
101.0386 C3H4FN3+ 2 101.0384 2.41
105.0448 C6H5N2+ 1 105.0447 0.72
109.0444 C7H6F+ 1 109.0448 -3.53
113.0153 C6H6Cl+ 2 113.0153 0.05
113.04 C6H6FO+ 2 113.0397 2.04
119.0492 C8H7O+ 3 119.0491 0.49
121.0449 C8H6F+ 1 121.0448 0.54
123.0241 C7H4FO+ 2 123.0241 0.17
123.0353 C6H4FN2+ 1 123.0353 0.14
129.0448 C8H5N2+ 1 129.0447 0.35
138.9944 C7H4ClO+ 2 138.9945 -1.14
139.0057 C6H4ClN2+ 2 139.0058 -0.38
141.0104 C7H6ClO+ 2 141.0102 1.36
183.0603 C13H8F+ 1 183.0605 -1.01
196.0687 C14H9F+ 1 196.0683 2.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
70.04 469383.6 101
71.0292 15984.3 3
75.0231 46080.7 9
77.0385 142732.2 30
91.0543 53107.7 11
95.029 31750.6 6
101.0386 159589 34
105.0448 22856.4 4
109.0444 31665 6
113.0153 87412.6 18
113.04 42362.6 9
119.0492 43920.7 9
121.0449 4610804 999
123.0241 877928.9 190
123.0353 499137 108
129.0448 1901464.2 411
138.9944 59187.9 12
139.0057 38532.1 8
141.0104 85887 18
183.0603 17375.6 3
196.0687 25630.8 5
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