ACCESSION: MSBNK-BAFG-CSL23111015192
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0v03-9300000000-bb855531b63d48906a17
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  30.034 0.5 96
  38.0028 0.9 172
  39.0232 1.5 288
  42.0334 1.2 230
  44.0133 2.6 499
  44.0497 3.9 749
  49.007 0.6 115
  50.0151 2.6 499
  51.0228 4.7 902
  52.0321 0.7 134
  53.0135 0.6 115
  55.0181 0.8 153
  58.0656 0.7 134
  61.0072 0.6 115
  62.0147 1.5 288
  63.0229 3.3 633
  65.0385 1.7 326
  74.0148 3.4 653
  75.023 3.3 633
  76.0305 1.8 345
  77.0384 3.8 730
  78.0456 1.7 326
  86.0143 0.7 134
  87.0225 0.9 172
  89.0388 3.3 633
  91.0548 0.5 96
  98.0147 0.7 134
  101.0386 0.8 153
  102.0464 3.1 595
  115.0543 5.2 999
  125.0396 0.8 153
  126.0466 2.2 422
  127.0545 1.5 288
  128.0619 1.7 326
  129.0446 0.4 76
  150.0475 1.8 345
  151.0554 1.7 326
  152.0622 1 192
//