ACCESSION: MSBNK-Athens_Univ-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
//