ACCESSION: MSBNK-Eawag-EA009513
RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-00fr-1900000000-6e3c8e46e3f0b9d0baa9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.09
71.0292 C4H4F+ 1 71.0292 0.5
75.0229 C6H3+ 2 75.0229 -0.09
77.0386 C6H5+ 2 77.0386 0.04
79.0178 C5H3O+ 2 79.0178 -0.14
91.0542 C7H7+ 2 91.0542 -0.07
95.0292 C6H4F+ 1 95.0292 0.16
95.049 C6H7O+ 2 95.0491 -0.96
101.0386 C3H4FN3+ 2 101.0384 1.91
105.0335 C7H5O+ 2 105.0335 -0.39
105.0447 C6H5N2+ 1 105.0447 -0.14
109.0448 C7H6F+ 1 109.0448 0.05
113.0152 C6H6Cl+ 2 113.0153 -0.13
113.0397 C6H6FO+ 2 113.0397 -0.35
119.0491 C8H7O+ 3 119.0491 0.07
121.0448 C8H6F+ 1 121.0448 0.21
123.0241 C7H4FO+ 2 123.0241 0
123.0353 C6H4FN2+ 1 123.0353 -0.02
129.0447 C8H5N2+ 1 129.0447 0.04
130.0418 C6H9ClN+ 2 130.0418 0.13
138.9944 C7H4ClO+ 2 138.9945 -0.57
139.0057 C6H4ClN2+ 2 139.0058 -0.59
141.0102 C7H6ClO+ 2 141.0102 0.5
183.0606 C13H8F+ 1 183.0605 1.01
196.0683 C14H9F+ 1 196.0683 0
197.0764 C14H10F+ 1 197.0761 1.29
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
70.04 343877.4 157
71.0292 16908.9 7
75.0229 160949.4 73
77.0386 174181.3 79
79.0178 10138.9 4
91.0542 56310.5 25
95.0292 58773.3 26
95.049 6950.2 3
101.0386 263669.7 120
105.0335 9824.4 4
105.0447 26592.5 12
109.0448 16793.8 7
113.0152 32131.4 14
113.0397 46304.4 21
119.0491 114522.2 52
121.0448 1772788.5 810
123.0241 296442.3 135
123.0353 599786.5 274
129.0447 2183892.2 999
130.0418 9166.3 4
138.9944 13307.3 6
139.0057 36214.8 16
141.0102 12865.9 5
183.0606 13155.9 6
196.0683 34701.2 15
197.0764 6455.6 2
//
