ACCESSION: MSBNK-Athens_Univ-AU357305
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3573
CH$NAME: Napropamide
CH$NAME: N,N-diethyl-2-naphthalen-1-yloxypropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H21NO2
CH$EXACT_MASS: 271.1572289
CH$SMILES: CCN(CC)C(=O)C(C)OC1=C2C=CC=CC2=CC=C1
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$LINK: CHEBI
83771
CH$LINK: KEGG
C18868
CH$LINK: PUBCHEM
CID:27189
CH$LINK: INCHIKEY
WXZVAROIGSFCFJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
25304
CH$LINK: COMPTOX
DTXSID5024211
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 272.1646
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-004i-0900000000-7ee6aae7e8bc414f2ee6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.61
116.0602 C9H8+ 1 116.0621 -15.58
117.068 C9H9+ 1 117.0699 -15.91
126.0447 C10H6+ 1 126.0464 -13.67
127.0533 C10H7+ 1 127.0542 -7.45
128.0611 C10H8+ 1 128.0621 -7.29
129.0653 C5H9N2O2+ 1 129.0659 -4.51
129.1157 C7H15NO+ 1 129.1148 6.51
131.0475 C9H7O+ 1 131.0491 -12.55
141.0684 C11H9+ 1 141.0699 -10.58
142.0768 C11H10+ 1 142.0777 -6.31
143.0497 C10H7O+ 1 143.0491 4.18
143.0845 C11H11+ 1 143.0855 -6.99
144.0559 C10H8O+ 1 144.057 -7.15
144.0881 C6H12N2O2+ 1 144.0893 -8.31
145.064 C10H9O+ 1 145.0648 -5.7
146.0678 C5H10N2O3+ 1 146.0686 -5.27
150.0455 C12H6+ 1 150.0464 -6.29
151.0536 C12H7+ 1 151.0542 -4.12
153.0681 C12H9+ 1 153.0699 -11.45
154.0725 C7H10N2O2+ 1 154.0737 -7.35
155.0594 C10H7N2+ 2 155.0604 -6.12
156.0623 C7H10NO3+ 1 156.0655 -20.76
169.0632 C12H9O+ 1 169.0648 -9.12
170.0697 C12H10O+ 1 170.0726 -17.17
171.0796 C12H11O+ 1 171.0804 -4.71
172.0834 C7H12N2O3+ 2 172.0842 -4.75
179.0592 C12H7N2+ 2 179.0604 -6.4
181.0749 C12H9N2+ 2 181.076 -5.96
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
115.0537 3208 123
116.0602 904 34
117.068 368 14
126.0447 1216 46
127.0533 5576 214
128.0611 25972 999
129.0653 3784 145
129.1157 528 20
131.0475 564 21
141.0684 2316 89
142.0768 884 34
143.0497 500 19
143.0845 5120 196
144.0559 2652 102
144.0881 868 33
145.064 3440 132
146.0678 752 28
150.0455 440 16
151.0536 1104 42
153.0681 9360 360
154.0725 1896 72
155.0594 4660 179
156.0623 868 33
169.0632 2080 80
170.0697 844 32
171.0796 3228 124
172.0834 636 24
179.0592 1080 41
181.0749 1460 56
//
