MassBank Record: EA009506



 Epoxiconazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //