ACCESSION: MSBNK-Eawag-EA012011
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 120

CH$NAME: Napropamid
CH$NAME: N,N-diethyl-2-(1-naphthalenyloxy)propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₂
CH$EXACT_MASS: 271.1567
CH$SMILES: CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21
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$LINK: PUBCHEM CID:27189
CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25304
CH$LINK: COMPTOX DTXSID5024211

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 272.1651
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00di-5900000000-0c2391cbc75e6419fd06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0334 C3H5O+ 1 57.0335 -1.07
  58.0651 C3H8N+ 1 58.0651 -0.44
  72.0444 C3H6NO+ 1 72.0444 0.14
  72.0808 C4H10N+ 1 72.0808 0.2
  74.0964 C4H12N+ 1 74.0964 -0.08
  86.0601 C4H8NO+ 1 86.06 0.23
  100.0757 C5H10NO+ 1 100.0757 0
  100.1121 C6H14N+ 1 100.1121 0.04
  101.0835 C5H11NO+ 1 101.0835 0.05
  114.0914 C6H12NO+ 1 114.0913 0.08
  115.0545 C9H7+ 1 115.0542 2.2
  128.0621 C10H8+ 1 128.0621 0.14
  128.107 C7H14NO+ 1 128.107 0.31
  129.0698 C10H9+ 1 129.0699 -0.28
  129.1148 C7H15NO+ 1 129.1148 -0.04
  143.0855 C11H11+ 1 143.0855 0.09
  144.057 C10H8O+ 1 144.057 0.03
  145.0649 C10H9O+ 1 145.0648 0.47
  152.0616 C12H8+ 1 152.0621 -2.77
  153.0699 C12H9+ 1 153.0699 0.02
  155.0605 C10H7N2+ 1 155.0604 0.55
  171.0805 C12H11O+ 1 171.0804 0.34
  181.0759 C12H9N2+ 1 181.076 -0.58
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0334 16674.1 25
  58.0651 497080.3 765
  72.0444 53289.1 82
  72.0808 300995.6 463
  74.0964 105269.7 162
  86.0601 21423.8 33
  100.0757 109316.7 168
  100.1121 113902.7 175
  101.0835 97251.4 149
  114.0914 86873.2 133
  115.0545 3862.2 5
  128.0621 47396.1 73
  128.107 61792.7 95
  129.0698 13996.3 21
  129.1148 186414.3 287
  143.0855 181660.4 279
  144.057 19895.2 30
  145.0649 6694.5 10
  152.0616 4110.4 6
  153.0699 79741.9 122
  155.0605 21300 32
  171.0805 648329.7 999
  181.0759 18494.6 28
//