MassBank Record: EA009507



 Epoxiconazole; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009507
RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-00fr-1900000000-11dc165e10d10ec8825b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.04 C2H4N3+ 1 70.04 0.23 71.0293 C4H4F+ 1 71.0292 2.04 75.0229 C6H3+ 2 75.0229 0.31 77.0386 C6H5+ 2 77.0386 0.82 79.018 C5H3O+ 3 79.0178 2.39 91.0543 C7H7+ 2 91.0542 1.14 95.0292 C6H4F+ 1 95.0292 0.16 95.0494 C6H7O+ 3 95.0491 2.2 101.0386 C3H4FN3+ 2 101.0384 2.11 105.0336 C7H5O+ 3 105.0335 0.56 105.0451 C6H5N2+ 1 105.0447 3.57 109.0444 C7H6F+ 1 109.0448 -3.62 113.0153 C6H6Cl+ 2 113.0153 0.23 113.0398 C6H6FO+ 2 113.0397 0.54 119.0493 C8H7O+ 3 119.0491 0.91 121.0449 C8H6F+ 1 121.0448 0.7 123.0241 C7H4FO+ 2 123.0241 0.09 123.0353 C6H4FN2+ 1 123.0353 0.38 129.0448 C8H5N2+ 1 129.0447 0.58 130.0417 C6H9ClN+ 3 130.0418 -1.18 138.9946 C7H4ClO+ 2 138.9945 0.8 139.0058 C6H4ClN2+ 2 139.0058 0.34 183.0603 C13H8F+ 1 183.0605 -0.63 196.0676 C14H9F+ 1 196.0683 -3.37 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 70.04 450156.2 154 71.0293 37018.9 12 75.0229 237111.2 81 77.0386 258471.7 88 79.018 10351.7 3 91.0543 64086.2 22 95.0292 95832.7 32 95.0494 16561.5 5 101.0386 348083 119 105.0336 15667.2 5 105.0451 40120.9 13 109.0444 19504.6 6 113.0153 46047.6 15 113.0398 61600.1 21 119.0493 137277 47 121.0449 2435838.1 838 123.0241 415113.8 142 123.0353 831107.9 286 129.0448 2901848.5 999 130.0417 18501.9 6 138.9946 19746.4 6 139.0058 47768.5 16 183.0603 21813 7 196.0676 37922.3 13 //