ACCESSION: MSBNK-BAFG-CSL23111015193
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0fvl-9500000000-e4a8489b01cfd2130fee
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  30.0336 0.7 79
  38.0029 0.9 102
  39.0226 1.4 158
  42.034 1.1 124
  44.0131 3.3 374
  44.0498 5.5 624
  49.0073 0.5 56
  50.0146 2.4 272
  51.0226 4.4 499
  52.0301 0.7 79
  55.0173 0.9 102
  56.0498 0.5 56
  57.0337 1.1 124
  58.0652 1.7 192
  61.0068 0.6 68
  62.0154 1.2 136
  63.0224 2.6 295
  65.0384 2.7 306
  74.0149 3 340
  75.0231 2.6 295
  76.0302 2.1 238
  77.0383 4.9 556
  78.0466 2.4 272
  86.0145 0.7 79
  87.0213 0.6 68
  89.0389 4.5 510
  91.0535 1 113
  98.0152 0.9 102
  101.0377 1 113
  102.0459 4.5 510
  105.0433 0.6 68
  115.0538 8.8 999
  125.0388 0.5 56
  126.0461 3.3 374
  127.0543 2.9 329
  128.0616 3.6 408
  139.0542 0.8 90
  150.0463 3 340
  151.0539 2.2 249
  152.0619 2 227
  155.0595 0.6 68
//