MassBank Record: AU204502



 D617; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU204502
RECORD_TITLE: D617; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2045

CH$NAME: D617 CH$NAME: 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H26N2O2 CH$EXACT_MASS: 290.1994281 CH$SMILES: CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1 CH$IUPAC: InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3 CH$LINK: CAS 34245-14-2 CH$LINK: CHEBI 83528 CH$LINK: PUBCHEM CID:93168 CH$LINK: INCHIKEY WLOBUUJURNEQCL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 84112 CH$LINK: COMPTOX DTXSID40891459
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 291.2067 MS$FOCUSED_ION: PRECURSOR_M/Z 291.2067 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0006-0190000000-0d042fbd532e098eda08 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.0956 C8H12N+ 1 122.0964 -6.7 138.0667 C8H10O2+ 1 138.0675 -5.95 151.0744 C9H11O2+ 1 151.0754 -6.4 153.1375 C9H17N2+ 1 153.1386 -7.63 165.089 C10H13O2+ 1 165.091 -12.1 177.09 C11H13O2+ 1 177.091 -5.44 218.1173 C13H16NO2+ 1 218.1176 -1.3 248.1516 C14H20N2O2+ 1 248.1519 -1.32 260.1643 C16H22NO2+ 1 260.1645 -0.88 261.1679 C15[13]CH22NO2+ 1 261.1678 0.38 291.2067 C17H27N2O2+ 1 291.2067 0.06 292.2105 C16[13]CH27N2O2+ 1 292.2099 2.05 293.2133 C15[13]C2H27N2O2+ 1 293.2126 2.39 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 122.0956 13856 11 138.0667 6884 5 151.0744 87124 69 153.1375 8396 6 165.089 34908 28 177.09 72852 58 218.1173 28584 23 248.1516 112516 89 260.1643 324128 258 261.1679 44684 35 291.2067 1252984 999 292.2105 167928 134 293.2133 13608 11 //