MassBank Record: EA012006



 Napropamid; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012006
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0kmi-6900000000-77c297db2a91d4e18d88 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0334 C3H5O+ 1 57.0335 -1.07 58.0651 C3H8N+ 1 58.0651 -0.79 72.0443 C3H6NO+ 1 72.0444 -0.97 72.0808 C4H10N+ 1 72.0808 -0.22 74.0964 C4H12N+ 1 74.0964 -0.21 86.06 C4H8NO+ 1 86.06 -0.47 100.0756 C5H10NO+ 1 100.0757 -0.8 100.112 C6H14N+ 1 100.1121 -0.36 101.0834 C5H11NO+ 1 101.0835 -0.94 114.0913 C6H12NO+ 1 114.0913 -0.27 115.0542 C9H7+ 1 115.0542 0.2 116.0619 C9H8+ 1 116.0621 -1.22 128.062 C10H8+ 1 128.0621 -0.4 128.1068 C7H14NO+ 1 128.107 -1.41 129.07 C10H9+ 1 129.0699 1.11 129.1147 C7H15NO+ 1 129.1148 -0.89 141.0703 C11H9+ 1 141.0699 2.79 143.0486 C10H7O+ 1 143.0491 -3.99 143.0855 C11H11+ 1 143.0855 -0.33 144.0571 C10H8O+ 1 144.057 1.21 145.0642 C10H9O+ 1 145.0648 -3.73 152.0619 C12H8+ 1 152.0621 -0.93 153.07 C12H9+ 1 153.0699 0.48 155.0605 C10H7N2+ 1 155.0604 0.61 171.0804 C12H11O+ 1 171.0804 -0.13 181.0761 C12H9N2+ 1 181.076 0.58 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 57.0334 35103.9 67 58.0651 520996.6 999 72.0443 74539.7 142 72.0808 402083.7 770 74.0964 101088 193 86.06 26703.3 51 100.0756 116128.4 222 100.112 173759.2 333 101.0834 61382.5 117 114.0913 41145.6 78 115.0542 27423.1 52 116.0619 5609.5 10 128.062 235741.1 452 128.1068 27404 52 129.07 27800 53 129.1147 33963.6 65 141.0703 17834.5 34 143.0486 17482.5 33 143.0855 226828.6 434 144.0571 32454.1 62 145.0642 14278 27 152.0619 41105.3 78 153.07 157303.1 301 155.0605 78676.5 150 171.0804 276359.8 529 181.0761 45153.7 86 //