ACCESSION: MSBNK-BAFG-CSL23111015190
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0kdi-7900000000-02a417d12a4461b8b7db
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  30.0339 0.9 18
  38.0023 0.6 12
  42.0339 0.6 12
  44.0132 4.4 90
  44.0495 22 454
  46.0652 0.9 18
  54.0334 0.7 14
  55.0175 4 82
  56.0493 0.6 12
  57.0334 17.1 352
  58.0281 0.5 10
  58.0651 45.2 932
  72.044 5.8 119
  72.0804 12.4 255
  74.0962 2.9 59
  77.0378 2.3 47
  86.0596 1.5 30
  89.0377 0.6 12
  91.0534 2.3 47
  100.0755 3.4 70
  100.1114 4.2 86
  101.0377 0.6 12
  101.0832 0.8 16
  102.0459 1.2 24
  114.0908 1.1 22
  115.0539 12.6 260
  116.0614 2.4 49
  126.0457 2 41
  127.0535 17.3 357
  128.0614 48.4 999
  129.0692 1 20
  141.0681 2.8 57
  142.0778 1 20
  143.0474 0.6 12
  143.0842 2.7 55
  144.056 2.3 47
  150.045 0.5 10
  151.0536 5.2 107
  152.0613 28.1 579
  153.0685 5.9 121
  155.0589 5.1 105
  169.0649 1.5 30
  171.079 0.7 14
  179.0607 0.7 14
//