ACCESSION: MSBNK-Eawag-EA012007
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0pk9-5900000000-2d28e96c8cb4301e98a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -1.84
  57.0334 C3H5O+ 1 57.0335 -1.42
  58.0651 C3H8N+ 1 58.0651 -0.96
  72.0443 C3H6NO+ 1 72.0444 -0.84
  72.0807 C4H10N+ 1 72.0808 -0.36
  74.0964 C4H12N+ 1 74.0964 -0.62
  86.0601 C4H8NO+ 1 86.06 1.16
  100.0757 C5H10NO+ 1 100.0757 0.2
  100.1121 C6H14N+ 1 100.1121 0.04
  101.0836 C5H11NO+ 1 101.0835 0.44
  114.0913 C6H12NO+ 1 114.0913 -0.79
  115.0541 C9H7+ 1 115.0542 -0.75
  116.0621 C9H8+ 1 116.0621 0.59
  127.0542 C10H7+ 1 127.0542 -0.13
  128.062 C10H8+ 1 128.0621 -0.25
  129.0694 C10H9+ 1 129.0699 -3.46
  141.0699 C11H9+ 1 141.0699 0.02
  142.0778 C11H10+ 1 142.0777 0.97
  143.0854 C11H11+ 1 143.0855 -0.82
  144.0568 C10H8O+ 1 144.057 -0.88
  145.0653 C10H9O+ 1 145.0648 3.37
  151.054 C12H7+ 1 151.0542 -1.3
  152.0619 C12H8+ 1 152.0621 -0.73
  153.0697 C12H9+ 1 153.0699 -1.42
  155.0603 C10H7N2+ 1 155.0604 -0.16
  171.0803 C12H11O+ 1 171.0804 -0.77
  181.0759 C12H9N2+ 1 181.076 -0.8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0177 12757.1 35
  57.0334 33161.5 92
  58.0651 356934.7 999
  72.0443 46895.7 131
  72.0807 265430.3 742
  74.0964 64893.4 181
  86.0601 9975.4 27
  100.0757 41267.3 115
  100.1121 112914.5 316
  101.0836 25259.7 70
  114.0913 21553.2 60
  115.0541 52774.4 147
  116.0621 19316.1 54
  127.0542 7860.7 22
  128.062 334996 937
  129.0694 19403.4 54
  141.0699 15435.8 43
  142.0778 8602.7 24
  143.0854 87228.2 244
  144.0568 27643.9 77
  145.0653 6627 18
  151.054 12199.3 34
  152.0619 127023.4 355
  153.0697 120578.4 337
  155.0603 140365.9 392
  171.0803 59235 165
  181.0759 22547.8 63
//