ACCESSION: MSBNK-Athens_Univ-AU357303
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 272.1642
MS$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$SPLASH: splash10-00di-0900000000-d4229a73de6ae8e2543d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0908 C6H12NO+ 1 114.0913 -4.94
  115.0533 C9H7+ 1 115.0542 -8.35
  127.0539 C10H7+ 1 127.0542 -2.64
  128.1063 C7H14NO+ 1 128.107 -5.41
  129.0677 C10H9+ 1 129.0699 -17.24
  129.1139 C7H15NO+ 1 129.1148 -7.33
  130.1167 C2H16N3O3+ 1 130.1186 -14.58
  141.0688 C11H9+ 1 141.0699 -7.58
  143.0844 C11H11+ 1 143.0855 -7.73
  144.0557 C10H8O+ 1 144.057 -8.67
  144.088 C6H12N2O2+ 1 144.0893 -9.16
  145.0636 C10H9O+ 1 145.0648 -8.38
  152.0607 C12H8+ 1 152.0621 -8.67
  153.0684 C12H9+ 1 153.0699 -9.68
  154.0716 C7H10N2O2+ 1 154.0737 -13.42
  155.0589 C7H9NO3+ 2 155.0577 8.09
  156.0637 C7H10NO3+ 1 156.0655 -11.55
  169.0637 C12H9O+ 1 169.0648 -6.64
  170.0713 C12H10O+ 1 170.0726 -7.75
  171.0796 C12H11O+ 1 171.0804 -4.8
  172.0827 C11[13]CH11O+ 1 172.0838 -6.39
  173.0847 C10[13]C2H11O+ 1 173.0867 -11.56
  181.0754 C12H9N2+ 2 181.076 -3.28
  182.0783 C11[13]CH9N2+ 1 182.0791 -4.39
  199.0745 C13H11O2+ 1 199.0754 -4.47
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  114.0908 880 9
  115.0533 1512 15
  127.0539 1296 13
  128.1063 6224 65
  129.0677 3448 36
  129.1139 30772 324
  130.1167 2484 26
  141.0688 716 7
  143.0844 25096 264
  144.0557 2668 28
  144.088 2996 31
  145.0636 3028 31
  152.0607 4012 42
  153.0684 13764 145
  154.0716 1832 19
  155.0589 2368 24
  156.0637 720 7
  169.0637 804 8
  170.0713 564 5
  171.0796 94784 999
  172.0827 15380 162
  173.0847 1108 11
  181.0754 3148 33
  182.0783 556 5
  199.0745 2824 29
//