ACCESSION: MSBNK-BAFG-CSL23111015186
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0pi0-6900000000-cf60fdc4e76440d71bf3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  44.0128 2.9 21
  44.0494 23.8 177
  55.0174 4.1 30
  57.0333 22.4 167
  58.0652 133.8 999
  72.0445 14.9 111
  72.0804 46.4 346
  73.0889 1.6 11
  74.0957 16 119
  86.0591 10.1 75
  100.0752 49.4 368
  100.1108 14.9 111
  101.0829 15.8 117
  114.0906 32 238
  115.0534 5.6 41
  116.0604 1.4 10
  127.0535 12.5 93
  128.0613 47.6 355
  128.1063 3.8 28
  129.0692 5.5 41
  129.114 15.8 117
  141.0684 3.3 24
  143.0479 2.1 15
  143.0849 43.1 321
  144.0559 5.4 40
  151.0527 2 14
  152.0612 12.4 92
  153.0688 34.4 256
  155.0592 5.2 38
  170.0714 1.4 10
  171.0795 75 559
  181.0759 4 29
//