MassBank Record: EA012004



 Napropamid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 25304
AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$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 //