ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER
25304
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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
//
