ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER
25304
CH$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 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
//
