ACCESSION: MSBNK-BAFG-CSL23111015199
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fb9-6900000000-199ebcc6899a84ae0c11
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  30.0338 1.3 41
  38.0025 1.3 41
  42.0342 0.9 28
  44.0133 4.2 134
  44.0239 0.5 16
  44.0495 19.6 627
  46.0653 0.5 16
  50.0147 0.8 25
  51.023 1.4 44
  53.0134 0.5 16
  54.0339 0.6 19
  55.0175 3 96
  56.0491 0.6 19
  57.0333 8.4 268
  58.0283 0.9 28
  58.0651 17.6 563
  63.0224 0.4 12
  65.0387 1.7 54
  72.0438 1.9 60
  72.0801 3.2 102
  74.0147 0.5 16
  74.0953 0.4 12
  75.0223 1.1 35
  76.0309 0.6 19
  77.0382 6.6 211
  78.0463 1.7 54
  86.0588 0.7 22
  89.0377 2.3 73
  91.0539 2.7 86
  100.0739 0.4 12
  100.1119 0.5 16
  101.0379 1.8 57
  102.0456 5 160
  115.0537 17.1 547
  116.0616 1 32
  125.0376 0.8 25
  126.0451 5.1 163
  127.0538 12.3 393
  128.0613 31.2 999
  129.0447 0.5 16
  141.0698 2.6 83
  144.0569 0.8 25
  145.0641 0.5 16
  150.0466 2.5 80
  151.0537 6.8 217
  152.0612 23 736
  153.069 1.3 41
  155.0587 2.8 89
  179.0618 0.5 16
//