ACCESSION: EA012012
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  55.0178 1 C3H3O+ 55.0178 -0.2
  57.0334 1 C3H5O+ 57.0335 -1.42
  58.0651 1 C3H8N+ 58.0651 -0.79
  72.0444 1 C3H6NO+ 72.0444 -0.14
  72.0808 1 C4H10N+ 72.0808 0.2
  74.0964 1 C4H12N+ 74.0964 -0.08
  86.06 1 C4H8NO+ 86.06 0
  100.0757 1 C5H10NO+ 100.0757 -0.2
  100.1121 1 C6H14N+ 100.1121 -0.16
  101.0835 1 C5H11NO+ 101.0835 -0.45
  103.0541 1 C8H7+ 103.0542 -1.42
  114.0913 1 C6H12NO+ 114.0913 -0.09
  115.0542 1 C9H7+ 115.0542 0.12
  116.062 1 C9H8+ 116.0621 -0.62
  117.0698 1 C9H9+ 117.0699 -0.4
  128.062 1 C10H8+ 128.0621 -0.25
  128.107 1 C7H14NO+ 128.107 -0.08
  129.0699 1 C10H9+ 129.0699 -0.21
  129.1148 1 C7H15NO+ 129.1148 0.03
  141.0701 1 C11H9+ 141.0699 1.58
  143.0855 1 C11H11+ 143.0855 -0.12
  144.0569 1 C10H8O+ 144.057 -0.18
  145.0648 1 C10H9O+ 145.0648 0.34
  152.062 1 C12H8+ 152.0621 -0.01
  153.0699 1 C12H9+ 153.0699 -0.11
  155.0604 1 C10H7N2+ 155.0604 0.16
  169.0647 1 C12H9O+ 169.0648 -0.3
  170.0721 1 C12H10O+ 170.0726 -2.92
  171.0804 1 C12H11O+ 171.0804 -0.3
  181.0758 1 C12H9N2+ 181.076 -1.02
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0178 5345.5 15
  57.0334 23246.7 67
  58.0651 342980.9 999
  72.0444 42295.3 123
  72.0808 242010.8 704
  74.0964 67261.7 195
  86.06 16794.7 48
  100.0757 71510.8 208
  100.1121 100379.9 292
  101.0835 51045 148
  103.0541 3583.5 10
  114.0913 29653 86
  115.0542 14334.5 41
  116.062 3808.9 11
  117.0698 3731.8 10
  128.062 147626 429
  128.107 23435.7 68
  129.0699 20480.3 59
  129.1148 29111.8 84
  141.0701 4208.8 12
  143.0855 149476.1 435
  144.0569 18672.4 54
  145.0648 7085.7 20
  152.062 32155 93
  153.0699 100812.8 293
  155.0604 53322.2 155
  169.0647 3852.8 11
  170.0721 4210.8 12
  171.0804 195047.5 568
  181.0758 25957.4 75
