MassBank Record: EA012010



 Napropamid; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 25304
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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 //