ACCESSION: MSBNK-Eawag-EA012010
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00fr-3900000000-4178e047109fbc2dbef3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0334 C3H5O+ 1 57.0335 -1.42
  58.0651 C3H8N+ 1 58.0651 -0.79
  72.0444 C3H6NO+ 1 72.0444 -0.42
  72.0808 C4H10N+ 1 72.0808 -0.08
  74.0964 C4H12N+ 1 74.0964 -0.35
  86.06 C4H8NO+ 1 86.06 -0.47
  100.0757 C5H10NO+ 1 100.0757 -0.3
  100.112 C6H14N+ 1 100.1121 -0.26
  101.0834 C5H11NO+ 1 101.0835 -0.65
  114.0913 C6H12NO+ 1 114.0913 -0.18
  128.1069 C7H14NO+ 1 128.107 -0.47
  129.1148 C7H15NO+ 1 129.1148 -0.2
  143.0854 C11H11+ 1 143.0855 -0.89
  144.057 C10H8O+ 1 144.057 0.51
  153.0699 C12H9+ 1 153.0699 0.28
  171.0805 C12H11O+ 1 171.0804 0.11
  199.0753 C13H11O2+ 1 199.0754 -0.38
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0334 15737.3 13
  58.0651 511579.7 442
  72.0444 34577.3 29
  72.0808 367523.2 317
  74.0964 166980 144
  86.06 19401.9 16
  100.0757 128908.4 111
  100.112 103916.8 89
  101.0834 97180.6 83
  114.0913 362631 313
  128.1069 137178.8 118
  129.1148 810237.2 700
  143.0854 51623.3 44
  144.057 9020 7
  153.0699 18790.2 16
  171.0805 1156205.6 999
  199.0753 108480.4 93
//