ACCESSION: MSBNK-BAFG-CSL23111015197
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0pdi-8900000000-405cdb08815a112aa9ac
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  44.0128 3.1 30
  44.0497 30.9 301
  46.0654 1.5 14
  55.0173 4.1 39
  57.0335 28 272
  58.0653 102.5 999
  72.0441 15.2 148
  72.0688 2.7 26
  72.0805 28.5 277
  74.096 9.2 89
  86.0595 5.6 54
  91.0536 1.5 14
  100.0751 17.4 169
  100.1109 12.3 119
  101.0821 4.6 44
  114.0906 6.5 63
  115.0536 9.1 88
  116.0617 2.5 24
  127.0536 17.5 170
  128.0616 61.8 602
  128.1062 1.1 10
  129.0689 4.1 39
  129.1135 1.5 14
  141.0687 4 38
  143.0482 1.7 16
  143.0849 16.9 164
  144.0554 3.6 35
  145.0652 1.2 11
  151.0526 4 38
  152.0616 28.6 278
  153.0692 23 224
  155.0595 7.9 76
  169.0637 1.3 12
  170.0716 1.5 14
  171.0795 11.9 115
  179.0591 1.2 11
  181.0751 2.4 23
//