ACCESSION: MSBNK-Athens_Univ-AU357304
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$FOCUSED_ION: BASE_PEAK 272.1647
MS$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$SPLASH: splash10-0fml-0900000000-a91f48c70f1f8f9542c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0903 C6H12NO+ 1 114.0913 -9.42
  115.054 C9H7+ 1 115.0542 -2.21
  116.0592 C4H8N2O2+ 1 116.058 10.19
  126.0466 C10H6+ 1 126.0464 1.81
  127.0531 C10H7+ 1 127.0542 -8.72
  128.1057 C7H14NO+ 1 128.107 -10.37
  129.0664 C5H9N2O2+ 1 129.0659 3.99
  129.114 C7H15NO+ 1 129.1148 -6.19
  130.1179 C2H16N3O3+ 1 130.1186 -5.77
  141.0691 C11H9+ 1 141.0699 -5.17
  142.0765 C11H10+ 1 142.0777 -8.47
  143.0847 C11H11+ 1 143.0855 -5.49
  144.0564 C10H8O+ 1 144.057 -3.96
  144.0881 C6H12N2O2+ 1 144.0893 -8.66
  145.0638 C10H9O+ 1 145.0648 -6.94
  146.0663 C5H10N2O3+ 1 146.0686 -15.47
  151.0532 C12H7+ 1 151.0542 -6.94
  153.0686 C12H9+ 1 153.0699 -8.21
  154.0724 C7H10N2O2+ 1 154.0737 -8.29
  155.0599 C10H7N2+ 2 155.0604 -3.28
  169.0645 C12H9O+ 1 169.0648 -1.94
  170.0709 C12H10O+ 1 170.0726 -10.08
  171.0797 C12H11O+ 1 171.0804 -4.22
  172.0832 C7H12N2O3+ 2 172.0842 -5.79
  173.0852 C11H11NO+ 1 173.0835 9.67
  179.0592 C12H7N2+ 2 179.0604 -6.41
  181.0755 C12H9N2+ 2 181.076 -3.02
  182.0787 C9H12NO3+ 1 182.0812 -13.33
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  114.0903 440 18
  115.054 2380 100
  116.0592 592 25
  126.0466 504 21
  127.0531 2776 117
  128.1057 2300 97
  129.0664 6344 267
  129.114 7712 325
  130.1179 948 40
  141.0691 2240 94
  142.0765 912 38
  143.0847 20632 871
  144.0564 3452 145
  144.0881 1864 78
  145.0638 3720 157
  146.0663 792 33
  151.0532 776 32
  153.0686 15152 640
  154.0724 1836 77
  155.0599 5584 235
  169.0645 1492 63
  170.0709 1008 42
  171.0797 23648 999
  172.0832 3316 140
  173.0852 360 15
  179.0592 736 31
  181.0755 3100 130
  182.0787 588 24
//