MassBank Record: EA012007



 Napropamid; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012007
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0pk9-5900000000-2d28e96c8cb4301e98a4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0177 C3H3O+ 1 55.0178 -1.84 57.0334 C3H5O+ 1 57.0335 -1.42 58.0651 C3H8N+ 1 58.0651 -0.96 72.0443 C3H6NO+ 1 72.0444 -0.84 72.0807 C4H10N+ 1 72.0808 -0.36 74.0964 C4H12N+ 1 74.0964 -0.62 86.0601 C4H8NO+ 1 86.06 1.16 100.0757 C5H10NO+ 1 100.0757 0.2 100.1121 C6H14N+ 1 100.1121 0.04 101.0836 C5H11NO+ 1 101.0835 0.44 114.0913 C6H12NO+ 1 114.0913 -0.79 115.0541 C9H7+ 1 115.0542 -0.75 116.0621 C9H8+ 1 116.0621 0.59 127.0542 C10H7+ 1 127.0542 -0.13 128.062 C10H8+ 1 128.0621 -0.25 129.0694 C10H9+ 1 129.0699 -3.46 141.0699 C11H9+ 1 141.0699 0.02 142.0778 C11H10+ 1 142.0777 0.97 143.0854 C11H11+ 1 143.0855 -0.82 144.0568 C10H8O+ 1 144.057 -0.88 145.0653 C10H9O+ 1 145.0648 3.37 151.054 C12H7+ 1 151.0542 -1.3 152.0619 C12H8+ 1 152.0621 -0.73 153.0697 C12H9+ 1 153.0699 -1.42 155.0603 C10H7N2+ 1 155.0604 -0.16 171.0803 C12H11O+ 1 171.0804 -0.77 181.0759 C12H9N2+ 1 181.076 -0.8 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 55.0177 12757.1 35 57.0334 33161.5 92 58.0651 356934.7 999 72.0443 46895.7 131 72.0807 265430.3 742 74.0964 64893.4 181 86.0601 9975.4 27 100.0757 41267.3 115 100.1121 112914.5 316 101.0836 25259.7 70 114.0913 21553.2 60 115.0541 52774.4 147 116.0621 19316.1 54 127.0542 7860.7 22 128.062 334996 937 129.0694 19403.4 54 141.0699 15435.8 43 142.0778 8602.7 24 143.0854 87228.2 244 144.0568 27643.9 77 145.0653 6627 18 151.054 12199.3 34 152.0619 127023.4 355 153.0697 120578.4 337 155.0603 140365.9 392 171.0803 59235 165 181.0759 22547.8 63 //