ACCESSION: EA012011
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 21108584
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0334 1 C3H5O+ 57.0335 -1.07
  58.0651 1 C3H8N+ 58.0651 -0.44
  72.0444 1 C3H6NO+ 72.0444 0.14
  72.0808 1 C4H10N+ 72.0808 0.2
  74.0964 1 C4H12N+ 74.0964 -0.08
  86.0601 1 C4H8NO+ 86.06 0.23
  100.0757 1 C5H10NO+ 100.0757 0
  100.1121 1 C6H14N+ 100.1121 0.04
  101.0835 1 C5H11NO+ 101.0835 0.05
  114.0914 1 C6H12NO+ 114.0913 0.08
  115.0545 1 C9H7+ 115.0542 2.2
  128.0621 1 C10H8+ 128.0621 0.14
  128.107 1 C7H14NO+ 128.107 0.31
  129.0698 1 C10H9+ 129.0699 -0.28
  129.1148 1 C7H15NO+ 129.1148 -0.04
  143.0855 1 C11H11+ 143.0855 0.09
  144.057 1 C10H8O+ 144.057 0.03
  145.0649 1 C10H9O+ 145.0648 0.47
  152.0616 1 C12H8+ 152.0621 -2.77
  153.0699 1 C12H9+ 153.0699 0.02
  155.0605 1 C10H7N2+ 155.0604 0.55
  171.0805 1 C12H11O+ 171.0804 0.34
  181.0759 1 C12H9N2+ 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
