ACCESSION: MSBNK-Eawag-EA012013
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0pk9-5900000000-e17ec6891d2a2659efde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.93
57.0335 C3H5O+ 1 57.0335 -0.72
58.0651 C3H8N+ 1 58.0651 -0.27
72.0444 C3H6NO+ 1 72.0444 0
72.0808 C4H10N+ 1 72.0808 0.34
74.0965 C4H12N+ 1 74.0964 0.33
86.0601 C4H8NO+ 1 86.06 0.58
100.0757 C5H10NO+ 1 100.0757 -0.1
100.1121 C6H14N+ 1 100.1121 0.04
101.0835 C5H11NO+ 1 101.0835 -0.05
103.0543 C8H7+ 1 103.0542 0.61
114.0913 C6H12NO+ 1 114.0913 -0.18
115.0542 C9H7+ 1 115.0542 0.2
116.062 C9H8+ 1 116.0621 -0.36
117.0699 C9H9+ 1 117.0699 0.37
127.0541 C10H7+ 1 127.0542 -0.76
128.0621 C10H8+ 1 128.0621 0.3
129.0698 C10H9+ 1 129.0699 -0.44
129.1154 C7H15NO+ 1 129.1148 4.37
141.0699 C11H9+ 1 141.0699 0.45
142.0778 C11H10+ 1 142.0777 0.69
143.0491 C10H7O+ 1 143.0491 -0.15
143.0855 C11H11+ 1 143.0855 0.02
144.057 C10H8O+ 1 144.057 0.03
145.0648 C10H9O+ 1 145.0648 0.27
151.0543 C12H7+ 1 151.0542 0.68
152.0621 C12H8+ 1 152.0621 0.19
153.0699 C12H9+ 1 153.0699 0.22
155.0604 C10H7N2+ 1 155.0604 0.1
169.0652 C12H9O+ 1 169.0648 2.18
170.0728 C12H10O+ 1 170.0726 0.96
171.0805 C12H11O+ 1 171.0804 0.17
181.0761 C12H9N2+ 1 181.076 0.25
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0178 5083.1 21
57.0335 17844 74
58.0651 239382.1 999
72.0444 23858 99
72.0808 181014.7 755
74.0965 33093.2 138
86.0601 9215.7 38
100.0757 29935.3 124
100.1121 71061.5 296
101.0835 11721.8 48
103.0543 2845.9 11
114.0913 16300.7 68
115.0542 25340.6 105
116.062 8056.7 33
117.0699 2555.9 10
127.0541 8140.1 33
128.0621 217375.3 907
129.0698 7620.1 31
129.1154 2911.2 12
141.0699 7611.7 31
142.0778 3042.5 12
143.0491 3360 14
143.0855 53823.9 224
144.057 16409.3 68
145.0648 9529.2 39
151.0543 4788.8 19
152.0621 84668 353
153.0699 64260.3 268
155.0604 80047.2 334
169.0652 3350.3 13
170.0728 4132.5 17
171.0805 26201 109
181.0761 17658.7 73
//
