ACCESSION: MSBNK-LCSB-LU006606
RECORD_TITLE: Napropamide; LC-ESI-QFT; MS2; CE: 90; 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 9346
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9345
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 37795745.96875
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$SPLASH: splash10-0pdi-5900000000-5653d9328a01b10077b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.18
  56.0495 C3H6N+ 1 56.0495 0.23
  57.0335 C3H5O+ 1 57.0335 0.02
  58.0651 C3H8N+ 1 58.0651 -0.12
  60.0809 C3H10N+ 1 60.0808 2.05
  65.0386 C5H5+ 1 65.0386 0.1
  72.0444 C3H6NO+ 1 72.0444 -0.56
  72.0807 C4H10N+ 1 72.0808 -0.57
  74.0964 C4H12N+ 1 74.0964 -0.82
  86.06 C4H8NO+ 1 86.06 -0.54
  91.0542 C7H7+ 1 91.0542 0.02
  100.0757 C5H10NO+ 1 100.0757 -0.35
  100.112 C6H14N+ 1 100.1121 -0.44
  101.0833 C5H11NO+ 1 101.0835 -1.75
  103.0542 C8H7+ 1 103.0542 -0.23
  114.0914 C6H12NO+ 1 114.0913 0.27
  115.0542 C9H7+ 1 115.0542 -0.08
  116.062 C9H8+ 1 116.0621 -0.05
  117.0699 C9H9+ 1 117.0699 0.12
  127.0542 C10H7+ 1 127.0542 -0.14
  128.062 C10H8+ 1 128.0621 -0.29
  129.0698 C10H9+ 1 129.0699 -0.62
  131.0489 C9H7O+ 1 131.0491 -1.78
  141.0699 C11H9+ 1 141.0699 0.09
  142.0777 C11H10+ 1 142.0777 -0.33
  143.0492 C10H7O+ 1 143.0491 0.29
  143.0856 C11H11+ 1 143.0855 0.23
  144.057 C10H8O+ 1 144.057 0.3
  145.0648 C10H9O+ 1 145.0648 0.01
  152.0621 C12H8+ 1 152.0621 0.07
  153.0698 C12H9+ 1 153.0699 -0.31
  154.0776 C12H10+ 1 154.0777 -0.68
  156.057 C11H8O+ 1 156.057 0.3
  169.0648 C12H9O+ 1 169.0648 0.33
  170.0724 C12H10O+ 1 170.0726 -1.09
  171.0804 C12H11O+ 1 171.0804 -0.17
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.0179 180256 51
  56.0495 14701.6 4
  57.0335 759405.2 217
  58.0651 2902488.2 830
  60.0809 12178.1 3
  65.0386 25473.9 7
  72.0444 411412.4 117
  72.0807 821164.2 234
  74.0964 300751.8 86
  86.06 82048.7 23
  91.0542 98123.8 28
  100.0757 199428.1 57
  100.112 200474.5 57
  101.0833 31075 8
  103.0542 108223.7 30
  114.0914 49108.6 14
  115.0542 481618 137
  116.062 61369.9 17
  117.0699 29732 8
  127.0542 152804.7 43
  128.062 3493358 999
  129.0698 152136.7 43
  131.0489 10062.2 2
  141.0699 159756.2 45
  142.0777 42640.1 12
  143.0492 61081.5 17
  143.0856 555041.8 158
  144.057 73150.1 20
  145.0648 427422 122
  152.0621 1389026.6 397
  153.0698 711500.1 203
  154.0776 21500.1 6
  156.057 11534.5 3
  169.0648 140401.7 40
  170.0724 32550.3 9
  171.0804 258692.8 73
//