ACCESSION: MSBNK-BAFG-CSL23111015187
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0w90-9000000000-6da91b3fbdca696ac2cd
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  37.0081 0.5 97
  38.0029 1.1 215
  38.0154 0.5 97
  39.0229 1.8 352
  42.0342 1.1 215
  44.0131 2.1 411
  44.0492 1.5 293
  49.0067 1.4 274
  50.0148 5 979
  51.0227 4.7 920
  55.0177 0.5 97
  61.0074 1.5 293
  62.015 3.2 626
  63.0227 4.1 803
  65.0385 1 195
  73.0071 0.8 156
  74.0149 5.1 999
  75.0235 2.4 470
  76.0307 1.1 215
  77.0375 1.6 313
  78.0457 0.7 137
  85.0073 0.8 156
  86.015 1.3 254
  87.0241 0.9 176
  89.0387 1.3 254
  98.014 1.2 235
  99.0214 0.7 137
  102.0457 0.8 156
  115.0542 1 195
  126.0461 1 195
  150.0469 0.8 156
//