ACCESSION: MSBNK-LCSB-LU006602
RECORD_TITLE: Napropamide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 66
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9441
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9439
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Napropamide
CH$NAME: N,N-diethyl-2-naphthalen-1-yloxypropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₂
CH$EXACT_MASS: 271.1572
CH$SMILES: CCN(CC)C(=O)C(C)OC1=C2C=CC=CC2=CC=C1
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$LINK: CHEBI 83771
CH$LINK: KEGG C18868
CH$LINK: PUBCHEM CID:27189
CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 25304

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.023 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34814987
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 2.99.2

PK$SPLASH: splash10-00fr-2900000000-4db34a34797ea17f1eaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.36
  57.0334 C3H5O+ 1 57.0335 -1.85
  58.0651 C3H8N+ 1 58.0651 -0.38
  72.0807 C4H10N+ 1 72.0808 -0.88
  73.0885 C4H11N+ 1 73.0886 -1.29
  74.0963 C4H12N+ 1 74.0964 -1.03
  86.06 C4H8NO+ 1 86.06 -0.99
  100.0757 C5H10NO+ 1 100.0757 -0.35
  100.112 C6H14N+ 1 100.1121 -0.52
  101.0835 C5H11NO+ 1 101.0835 -0.47
  114.0913 C6H12NO+ 1 114.0913 -0.2
  115.0541 C9H7+ 1 115.0542 -1.27
  128.107 C7H14NO+ 1 128.107 -0.07
  129.1147 C7H15NO+ 1 129.1148 -0.75
  143.0854 C11H11+ 1 143.0855 -0.94
  144.0569 C10H8O+ 1 144.057 -0.54
  153.0697 C12H9+ 1 153.0699 -1.2
  171.0804 C12H11O+ 1 171.0804 -0.53
  189.0912 C12H13O2+ 1 189.091 0.9
  199.0753 C13H11O2+ 1 199.0754 -0.23
  272.1643 C17H22NO2+ 1 272.1645 -0.59
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0179 7778.9 1
  57.0334 39434.8 6
  58.0651 752164.7 128
  72.0807 1709434.2 291
  73.0885 8058.2 1
  74.0963 3164420.2 539
  86.06 12752.7 2
  100.0757 433656.7 74
  100.112 250802.2 42
  101.0835 158584.3 27
  114.0913 1066057.6 181
  115.0541 10120.7 1
  128.107 1039780.1 177
  129.1147 5854284.5 999
  143.0854 56891.9 9
  144.0569 12634 2
  153.0697 35902.7 6
  171.0804 5820881 993
  189.0912 12699.3 2
  199.0753 3846113 656
  272.1643 729727.3 124
//