ACCESSION: MSBNK-BAFG-CSL23111015188
RECORD_TITLE: Napropamide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-7900000000-fd4690c7bf93123b91c1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  30.0339 0.9 51
  38.0029 0.9 51
  39.0227 0.7 40
  42.0338 1 57
  44.0131 3.6 206
  44.0495 15 861
  50.0148 0.9 51
  51.0226 2.7 155
  54.0336 0.6 34
  55.0176 2.4 137
  56.0495 0.4 22
  57.0333 4.3 246
  58.0288 0.5 28
  58.0649 8.6 493
  62.0154 0.5 28
  63.0224 0.8 45
  65.0378 1.9 109
  72.0444 0.6 34
  72.0797 1.7 97
  74.0149 1.1 63
  75.0228 2 114
  76.0301 1 57
  77.0385 8.7 499
  78.0465 2.9 166
  87.0231 0.5 28
  89.0388 3 172
  91.0537 1.7 97
  99.0237 0.6 34
  101.038 1.4 80
  102.046 6.7 384
  105.0438 0.4 22
  115.0532 15.4 884
  116.0611 0.7 40
  125.0374 1 57
  126.0461 5 287
  127.0532 7.2 413
  128.0612 17.4 999
  129.0443 1.1 63
  139.0531 0.6 34
  141.0695 1.4 80
  150.0453 2.6 149
  151.0536 5.6 321
  152.061 11.1 637
  155.0598 1.5 86
  179.0612 0.7 40
//