ACCESSION: MSBNK-BAFG-CSL23111015196
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Napropamide
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₇H₂₁NO₂
CH$EXACT_MASS: 271.1572
CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2
CH$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: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.596 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 272.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0kdi-6900000000-63f673ad9c425ee2b9cf
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  30.0337 0.9 23
  38.0023 0.6 15
  42.0338 0.7 18
  44.0134 4.1 107
  44.0225 0.8 21
  44.0495 21 552
  46.0652 0.4 10
  51.0225 0.9 23
  54.0335 0.7 18
  55.0174 3.3 86
  56.0493 0.5 13
  57.0331 9.4 247
  58.065 26.8 704
  65.0384 0.8 21
  72.0437 2.5 65
  72.0804 5.7 149
  74.0963 0.8 21
  75.0232 0.7 18
  77.0381 5 131
  78.0463 0.9 23
  86.0593 1.2 31
  89.0376 1.4 36
  91.0535 2.8 73
  100.0758 1 26
  100.112 2.1 55
  101.037 0.9 23
  102.0453 3.3 86
  115.054 15.1 396
  116.062 1.8 47
  126.0462 3.8 99
  127.0533 14.4 378
  128.0613 38 999
  129.0684 0.6 15
  141.0689 2.7 70
  142.0783 0.4 10
  144.0561 0.9 23
  150.0451 1.1 28
  151.0535 5.6 147
  152.0615 26.9 707
  153.0688 2.1 55
  155.0595 4.1 107
  169.0655 0.9 23
  179.058 0.5 13
//