ACCESSION: EA012005
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; 60%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 21108584
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0334 1 C3H5O+ 57.0335 -1.07
  58.0651 1 C3H8N+ 58.0651 -0.27
  72.0444 1 C3H6NO+ 72.0444 0.14
  72.0808 1 C4H10N+ 72.0808 0.2
  74.0965 1 C4H12N+ 74.0964 0.33
  86.0601 1 C4H8NO+ 86.06 0.35
  100.0757 1 C5H10NO+ 100.0757 -0.1
  100.1121 1 C6H14N+ 100.1121 0.74
  101.0835 1 C5H11NO+ 101.0835 0.24
  114.0914 1 C6H12NO+ 114.0913 0.08
  128.0621 1 C10H8+ 128.0621 0.69
  128.107 1 C7H14NO+ 128.107 -0.32
  129.07 1 C10H9+ 129.0699 0.96
  129.1149 1 C7H15NO+ 129.1148 0.42
  143.0855 1 C11H11+ 143.0855 -0.12
  144.0571 1 C10H8O+ 144.057 1
  145.0648 1 C10H9O+ 145.0648 0.06
  153.0699 1 C12H9+ 153.0699 0.09
  155.0602 1 C10H7N2+ 155.0604 -1.32
  171.0805 1 C12H11O+ 171.0804 0.52
  181.0759 1 C12H9N2+ 181.076 -0.47
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0334 29078.2 30
  58.0651 790536.9 834
  72.0444 92395.5 97
  72.0808 449200.1 474
  74.0965 153578.1 162
  86.0601 37073.6 39
  100.0757 167417.9 176
  100.1121 179183.2 189
  101.0835 148056.7 156
  114.0914 141708.5 149
  128.0621 80843.5 85
  128.107 102161.5 107
  129.07 24134.7 25
  129.1149 273408.4 288
  143.0855 263227.9 277
  144.0571 32361.8 34
  145.0648 13454.5 14
  153.0699 102561.3 108
  155.0602 36145.7 38
  171.0805 946035 999
  181.0759 34126.3 36
