ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER
25304
CH$LINK: COMPTOX
DTXSID5024211
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
