ACCESSION: EA012006
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; 75%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0334 1 C3H5O+ 57.0335 -1.07
  58.0651 1 C3H8N+ 58.0651 -0.79
  72.0443 1 C3H6NO+ 72.0444 -0.97
  72.0808 1 C4H10N+ 72.0808 -0.22
  74.0964 1 C4H12N+ 74.0964 -0.21
  86.06 1 C4H8NO+ 86.06 -0.47
  100.0756 1 C5H10NO+ 100.0757 -0.8
  100.112 1 C6H14N+ 100.1121 -0.36
  101.0834 1 C5H11NO+ 101.0835 -0.94
  114.0913 1 C6H12NO+ 114.0913 -0.27
  115.0542 1 C9H7+ 115.0542 0.2
  116.0619 1 C9H8+ 116.0621 -1.22
  128.062 1 C10H8+ 128.0621 -0.4
  128.1068 1 C7H14NO+ 128.107 -1.41
  129.07 1 C10H9+ 129.0699 1.11
  129.1147 1 C7H15NO+ 129.1148 -0.89
  141.0703 1 C11H9+ 141.0699 2.79
  143.0486 1 C10H7O+ 143.0491 -3.99
  143.0855 1 C11H11+ 143.0855 -0.33
  144.0571 1 C10H8O+ 144.057 1.21
  145.0642 1 C10H9O+ 145.0648 -3.73
  152.0619 1 C12H8+ 152.0621 -0.93
  153.07 1 C12H9+ 153.0699 0.48
  155.0605 1 C10H7N2+ 155.0604 0.61
  171.0804 1 C12H11O+ 171.0804 -0.13
  181.0761 1 C12H9N2+ 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
