ACCESSION: EA012004
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; 45%; R=7500; [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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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)}
  57.0335 1 C3H5O+ 57.0335 -0.2
  58.0651 1 C3H8N+ 58.0651 0.07
  72.0444 1 C3H6NO+ 72.0444 0.14
  72.0808 1 C4H10N+ 72.0808 0.61
  73.0886 1 C4H11N+ 73.0886 0.54
  74.0965 1 C4H12N+ 74.0964 0.33
  86.0601 1 C4H8NO+ 86.06 0.23
  100.0757 1 C5H10NO+ 100.0757 0.2
  100.1122 1 C6H14N+ 100.1121 1.14
  101.0836 1 C5H11NO+ 101.0835 0.94
  114.0914 1 C6H12NO+ 114.0913 0.87
  128.107 1 C7H14NO+ 128.107 0.46
  129.1149 1 C7H15NO+ 129.1148 0.89
  143.0853 1 C11H11+ 143.0855 -1.31
  144.0568 1 C10H8O+ 144.057 -1.36
  153.0696 1 C12H9+ 153.0699 -1.74
  171.0806 1 C12H11O+ 171.0804 1.16
  199.0754 1 C13H11O2+ 199.0754 0.12
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0335 20556 12
  58.0651 737751.1 446
  72.0444 51086 30
  72.0808 521701.8 315
  73.0886 6940.3 4
  74.0965 249274.8 150
  86.0601 29471.7 17
  100.0757 220613.8 133
  100.1122 155461.1 94
  101.0836 129706.7 78
  114.0914 484218.3 293
  128.107 199606.6 120
  129.1149 1110336.6 671
  143.0853 64292.3 38
  144.0568 19779.3 11
  153.0696 23019.4 13
  171.0806 1650698.5 999
  199.0754 182130.9 110
