ACCESSION: MSBNK-LCSB-LU006605
RECORD_TITLE: Napropamide; LC-ESI-QFT; MS2; CE: 75; 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 9388
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9387
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 45177869
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$SPLASH: splash10-0pk9-6900000000-7cba6b893b8b398fb15c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.03
  56.0495 C3H6N+ 1 56.0495 0.98
  57.0335 C3H5O+ 1 57.0335 0.15
  58.0651 C3H8N+ 1 58.0651 -0.05
  60.0807 C3H10N+ 1 60.0808 -1.5
  65.0384 C5H5+ 1 65.0386 -2.72
  72.0444 C3H6NO+ 1 72.0444 -0.45
  72.0807 C4H10N+ 1 72.0808 -0.46
  73.0886 C4H11N+ 1 73.0886 -0.35
  74.0964 C4H12N+ 1 74.0964 -0.51
  86.06 C4H8NO+ 1 86.06 -0.46
  91.0544 C7H7+ 1 91.0542 1.52
  100.0757 C5H10NO+ 1 100.0757 -0.13
  100.1121 C6H14N+ 1 100.1121 -0.21
  101.0835 C5H11NO+ 1 101.0835 -0.39
  103.0542 C8H7+ 1 103.0542 -0.23
  114.0913 C6H12NO+ 1 114.0913 0.07
  115.0542 C9H7+ 1 115.0542 0.05
  116.0622 C9H8+ 1 116.0621 0.94
  117.0698 C9H9+ 1 117.0699 -0.6
  127.0541 C10H7+ 1 127.0542 -1.16
  128.062 C10H8+ 1 128.0621 -0.05
  129.0698 C10H9+ 1 129.0699 -0.5
  129.1148 C7H15NO+ 1 129.1148 -0.16
  131.0492 C9H7O+ 1 131.0491 0.78
  141.0698 C11H9+ 1 141.0699 -0.56
  142.0778 C11H10+ 1 142.0777 0.43
  143.0494 C10H7O+ 1 143.0491 1.57
  143.0856 C11H11+ 1 143.0855 0.34
  144.0569 C10H8O+ 1 144.057 -0.54
  145.0648 C10H9O+ 1 145.0648 0.01
  152.0621 C12H8+ 1 152.0621 0.27
  153.0699 C12H9+ 1 153.0699 0.09
  154.0776 C12H10+ 1 154.0777 -0.48
  156.0571 C11H8O+ 1 156.057 0.99
  169.0649 C12H9O+ 1 169.0648 0.78
  170.0726 C12H10O+ 1 170.0726 -0.28
  171.0804 C12H11O+ 1 171.0804 -0.08
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0178 166161.8 41
  56.0495 13069.2 3
  57.0335 679578.9 171
  58.0651 3953365 999
  60.0807 8871.1 2
  65.0384 10472.5 2
  72.0444 573235.6 144
  72.0807 1307918.6 330
  73.0886 6004.5 1
  74.0964 583858.9 147
  86.06 137429.7 34
  91.0544 33649 8
  100.0757 593262.7 149
  100.1121 357268.1 90
  101.0835 139898.6 35
  103.0542 70924.3 17
  114.0913 169802 42
  115.0542 322855.9 81
  116.0622 38635.1 9
  117.0698 22224.5 5
  127.0541 67090.8 16
  128.062 2769262.5 699
  129.0698 284955.8 72
  129.1148 42152.3 10
  131.0492 10845.6 2
  141.0698 143922.8 36
  142.0778 36053 9
  143.0494 100981 25
  143.0856 1600074.8 404
  144.0569 71812.3 18
  145.0648 340316.4 85
  152.0621 681446.7 172
  153.0699 1193921.9 301
  154.0776 18087.6 4
  156.0571 23093.7 5
  169.0649 89250 22
  170.0726 45715 11
  171.0804 1395866.4 352
//