MassBank Record: EA012012



 Napropamid; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012012
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0kmi-6900000000-65cb056e1e9a51595471 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -0.2 57.0334 C3H5O+ 1 57.0335 -1.42 58.0651 C3H8N+ 1 58.0651 -0.79 72.0444 C3H6NO+ 1 72.0444 -0.14 72.0808 C4H10N+ 1 72.0808 0.2 74.0964 C4H12N+ 1 74.0964 -0.08 86.06 C4H8NO+ 1 86.06 0 100.0757 C5H10NO+ 1 100.0757 -0.2 100.1121 C6H14N+ 1 100.1121 -0.16 101.0835 C5H11NO+ 1 101.0835 -0.45 103.0541 C8H7+ 1 103.0542 -1.42 114.0913 C6H12NO+ 1 114.0913 -0.09 115.0542 C9H7+ 1 115.0542 0.12 116.062 C9H8+ 1 116.0621 -0.62 117.0698 C9H9+ 1 117.0699 -0.4 128.062 C10H8+ 1 128.0621 -0.25 128.107 C7H14NO+ 1 128.107 -0.08 129.0699 C10H9+ 1 129.0699 -0.21 129.1148 C7H15NO+ 1 129.1148 0.03 141.0701 C11H9+ 1 141.0699 1.58 143.0855 C11H11+ 1 143.0855 -0.12 144.0569 C10H8O+ 1 144.057 -0.18 145.0648 C10H9O+ 1 145.0648 0.34 152.062 C12H8+ 1 152.0621 -0.01 153.0699 C12H9+ 1 153.0699 -0.11 155.0604 C10H7N2+ 1 155.0604 0.16 169.0647 C12H9O+ 1 169.0648 -0.3 170.0721 C12H10O+ 1 170.0726 -2.92 171.0804 C12H11O+ 1 171.0804 -0.3 181.0758 C12H9N2+ 1 181.076 -1.02 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 55.0178 5345.5 15 57.0334 23246.7 67 58.0651 342980.9 999 72.0444 42295.3 123 72.0808 242010.8 704 74.0964 67261.7 195 86.06 16794.7 48 100.0757 71510.8 208 100.1121 100379.9 292 101.0835 51045 148 103.0541 3583.5 10 114.0913 29653 86 115.0542 14334.5 41 116.062 3808.9 11 117.0698 3731.8 10 128.062 147626 429 128.107 23435.7 68 129.0699 20480.3 59 129.1148 29111.8 84 141.0701 4208.8 12 143.0855 149476.1 435 144.0569 18672.4 54 145.0648 7085.7 20 152.062 32155 93 153.0699 100812.8 293 155.0604 53322.2 155 169.0647 3852.8 11 170.0721 4210.8 12 171.0804 195047.5 568 181.0758 25957.4 75 //