ACCESSION: MSBNK-Eawag-EA012003
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00fr-2910000000-416e8fddcf600e4bf6fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.15
  58.0651 C3H8N+ 1 58.0651 -0.44
  72.0808 C4H10N+ 1 72.0808 0.34
  74.0965 C4H12N+ 1 74.0964 0.33
  86.06 C4H8NO+ 1 86.06 0
  100.0757 C5H10NO+ 1 100.0757 -0.2
  100.1122 C6H14N+ 1 100.1121 0.94
  101.0835 C5H11NO+ 1 101.0835 0.24
  114.0914 C6H12NO+ 1 114.0913 0.26
  128.107 C7H14NO+ 1 128.107 0
  129.1149 C7H15NO+ 1 129.1148 0.42
  171.0805 C12H11O+ 1 171.0804 0.52
  199.0753 C13H11O2+ 1 199.0754 -0.03
  272.1638 C17H22NO2+ 1 272.1645 -2.7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0335 14391.4 9
  58.0651 288585.6 183
  72.0808 568611.8 362
  74.0965 579923.9 369
  86.06 9030.8 5
  100.0757 196868.5 125
  100.1122 108742.5 69
  101.0835 60539.5 38
  114.0914 696258.8 443
  128.107 277276.8 176
  129.1149 1568585.5 999
  171.0805 1343127.4 855
  199.0753 1275180.9 812
  272.1638 686872 437
//