ACCESSION: MSBNK-Athens_Univ-AU357302
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.09
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 3573

CH$NAME: Napropamide
CH$NAME: N,N-diethyl-2-naphthalen-1-yloxypropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₂
CH$EXACT_MASS: 271.1572289
CH$SMILES: CCN(CC)C(=O)C(C)OC1=C2C=CC=CC2=CC=C1
CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3
CH$LINK: CAS 15299-99-7
CH$LINK: CHEBI 83771
CH$LINK: KEGG C18868
CH$LINK: PUBCHEM CID:27189
CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25304
CH$LINK: COMPTOX DTXSID5024211

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 10.1 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$FOCUSED_ION: BASE_PEAK 272.1644
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1645
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$SPLASH: splash10-00fr-0900000000-deab601cf6650164c4a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0616 C10H8+ 1 128.0621 -3.86
  129.114 C7H15NO+ 1 129.1148 -5.99
  130.1169 C6[13]CH15NO 1 130.118 -8.45
  143.0843 C11H11+ 1 143.0855 -8.88
  144.0554 C10H8O+ 1 144.057 -10.56
  145.0626 C10H9O+ 1 145.0648 -14.91
  152.0615 C12H8+ 1 152.0621 -3.8
  153.0684 C12H9+ 1 153.0699 -9.92
  171.0797 C12H11O+ 1 171.0804 -4.46
  172.0829 C11[13]CH11O+ 1 172.0838 -5.23
  173.085 C10[13]C2H11O+ 1 173.0867 -9.82
  199.0746 C13H11O2+ 1 199.0754 -3.97
  200.0778 C12[13]CH11O2+ 1 200.0787 -4.5
  201.0803 C11[13]C2H11O2+ 1 201.0814 -5.47
  272.1643 C17H22NO2+ 1 272.1645 -0.74
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  128.0616 4156 22
  129.114 170276 921
  130.1169 12668 68
  143.0843 6936 37
  144.0554 1544 8
  145.0626 1300 7
  152.0615 984 5
  153.0684 4124 22
  171.0797 184548 999
  172.0829 28712 155
  173.085 1748 9
  199.0746 80736 437
  200.0778 9124 49
  201.0803 1128 6
  272.1643 18708 101
//