ACCESSION: MSBNK-BAFG-CSL23111015198
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fbc-9800000000-2cb634901b28dfd25ec2
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  30.0337 0.8 66
  38.0027 1.3 108
  39.0231 1.1 91
  42.033 1.1 91
  44.0133 3.8 316
  44.0494 8.9 740
  50.0152 2 166
  51.0229 2.9 241
  54.0334 0.6 49
  55.0175 1.7 141
  57.0334 1.5 124
  58.0645 3.4 283
  61.0067 0.6 49
  62.0143 0.7 58
  63.0224 1.8 149
  65.0385 2.7 224
  72.0808 0.4 33
  74.0149 1.2 99
  75.023 2.5 208
  76.03 1.5 124
  77.0383 7 582
  78.0455 3.4 283
  87.0221 0.5 41
  89.0379 3.5 291
  91.0538 1.3 108
  98.0134 0.4 33
  99.0234 0.5 41
  101.0389 1.6 133
  102.0463 5.1 424
  115.0535 12 999
  125.0388 0.6 49
  126.0467 5.5 457
  127.0538 5.3 441
  128.0615 6.7 557
  129.0453 0.5 41
  139.0518 0.5 41
  141.0675 1 83
  150.0456 3.4 283
  151.0539 4.4 366
  152.0618 4.5 374
  155.0588 1 83
//