MassBank Record: EA012005



 Napropamid; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012005
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-05fr-5900000000-81c6b9c566ff2fce1d4c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0334 C3H5O+ 1 57.0335 -1.07 58.0651 C3H8N+ 1 58.0651 -0.27 72.0444 C3H6NO+ 1 72.0444 0.14 72.0808 C4H10N+ 1 72.0808 0.2 74.0965 C4H12N+ 1 74.0964 0.33 86.0601 C4H8NO+ 1 86.06 0.35 100.0757 C5H10NO+ 1 100.0757 -0.1 100.1121 C6H14N+ 1 100.1121 0.74 101.0835 C5H11NO+ 1 101.0835 0.24 114.0914 C6H12NO+ 1 114.0913 0.08 128.0621 C10H8+ 1 128.0621 0.69 128.107 C7H14NO+ 1 128.107 -0.32 129.07 C10H9+ 1 129.0699 0.96 129.1149 C7H15NO+ 1 129.1148 0.42 143.0855 C11H11+ 1 143.0855 -0.12 144.0571 C10H8O+ 1 144.057 1 145.0648 C10H9O+ 1 145.0648 0.06 153.0699 C12H9+ 1 153.0699 0.09 155.0602 C10H7N2+ 1 155.0604 -1.32 171.0805 C12H11O+ 1 171.0804 0.52 181.0759 C12H9N2+ 1 181.076 -0.47 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 57.0334 29078.2 30 58.0651 790536.9 834 72.0444 92395.5 97 72.0808 449200.1 474 74.0965 153578.1 162 86.0601 37073.6 39 100.0757 167417.9 176 100.1121 179183.2 189 101.0835 148056.7 156 114.0914 141708.5 149 128.0621 80843.5 85 128.107 102161.5 107 129.07 24134.7 25 129.1149 273408.4 288 143.0855 263227.9 277 144.0571 32361.8 34 145.0648 13454.5 14 153.0699 102561.3 108 155.0602 36145.7 38 171.0805 946035 999 181.0759 34126.3 36 //