ACCESSION: MSBNK-Eawag-EA012004
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00fr-3900000000-10e7b192a40b47562669
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 -0.2
  58.0651 C3H8N+ 1 58.0651 0.07
  72.0444 C3H6NO+ 1 72.0444 0.14
  72.0808 C4H10N+ 1 72.0808 0.61
  73.0886 C4H11N+ 1 73.0886 0.54
  74.0965 C4H12N+ 1 74.0964 0.33
  86.0601 C4H8NO+ 1 86.06 0.23
  100.0757 C5H10NO+ 1 100.0757 0.2
  100.1122 C6H14N+ 1 100.1121 1.14
  101.0836 C5H11NO+ 1 101.0835 0.94
  114.0914 C6H12NO+ 1 114.0913 0.87
  128.107 C7H14NO+ 1 128.107 0.46
  129.1149 C7H15NO+ 1 129.1148 0.89
  143.0853 C11H11+ 1 143.0855 -1.31
  144.0568 C10H8O+ 1 144.057 -1.36
  153.0696 C12H9+ 1 153.0699 -1.74
  171.0806 C12H11O+ 1 171.0804 1.16
  199.0754 C13H11O2+ 1 199.0754 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
//