MassBank Record: EA009503



 Epoxiconazole; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009503
RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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-0901000000-10f5da6c7598fd315c1d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.04 C2H4N3+ 1 70.04 0.66 101.038 C3H4FN3+ 1 101.0384 -3.53 109.0453 C7H6F+ 1 109.0448 5 113.0152 C6H6Cl+ 2 113.0153 -0.21 121.0449 C8H6F+ 1 121.0448 1.03 123.0242 C7H4FO+ 2 123.0241 0.82 129.0448 C8H5N2+ 1 129.0447 0.27 138.9947 C7H4ClO+ 2 138.9945 1.16 141.0103 C7H6ClO+ 2 141.0102 0.65 231.0382 C14H9ClF+ 1 231.0371 4.4 233.0524 C14H11ClF+ 1 233.0528 -1.51 330.0805 C17H14ClFN3O+ 1 330.0804 0.32 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 70.04 442665.3 81 101.038 16065.1 2 109.0453 12159.8 2 113.0152 54100.9 9 121.0449 5430753.2 999 123.0242 1533927.5 282 129.0448 120996.5 22 138.9947 73579.4 13 141.0103 802766.8 147 231.0382 20282.5 3 233.0524 18547.2 3 330.0805 1225175.7 225 //