ACCESSION: EA012013
RECORD_TITLE: Napropamid; LC-ESI-ITFT; MS2; 90%; R=30000; [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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0178 1 C3H3O+ 55.0178 -0.93
  57.0335 1 C3H5O+ 57.0335 -0.72
  58.0651 1 C3H8N+ 58.0651 -0.27
  72.0444 1 C3H6NO+ 72.0444 0
  72.0808 1 C4H10N+ 72.0808 0.34
  74.0965 1 C4H12N+ 74.0964 0.33
  86.0601 1 C4H8NO+ 86.06 0.58
  100.0757 1 C5H10NO+ 100.0757 -0.1
  100.1121 1 C6H14N+ 100.1121 0.04
  101.0835 1 C5H11NO+ 101.0835 -0.05
  103.0543 1 C8H7+ 103.0542 0.61
  114.0913 1 C6H12NO+ 114.0913 -0.18
  115.0542 1 C9H7+ 115.0542 0.2
  116.062 1 C9H8+ 116.0621 -0.36
  117.0699 1 C9H9+ 117.0699 0.37
  127.0541 1 C10H7+ 127.0542 -0.76
  128.0621 1 C10H8+ 128.0621 0.3
  129.0698 1 C10H9+ 129.0699 -0.44
  129.1154 1 C7H15NO+ 129.1148 4.37
  141.0699 1 C11H9+ 141.0699 0.45
  142.0778 1 C11H10+ 142.0777 0.69
  143.0491 1 C10H7O+ 143.0491 -0.15
  143.0855 1 C11H11+ 143.0855 0.02
  144.057 1 C10H8O+ 144.057 0.03
  145.0648 1 C10H9O+ 145.0648 0.27
  151.0543 1 C12H7+ 151.0542 0.68
  152.0621 1 C12H8+ 152.0621 0.19
  153.0699 1 C12H9+ 153.0699 0.22
  155.0604 1 C10H7N2+ 155.0604 0.1
  169.0652 1 C12H9O+ 169.0648 2.18
  170.0728 1 C12H10O+ 170.0726 0.96
  171.0805 1 C12H11O+ 171.0804 0.17
  181.0761 1 C12H9N2+ 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
