ACCESSION: MSBNK-BAFG-CSL2311107981
RECORD_TITLE: Fenpropimorph; LC-ESI-QTOF; MS2; 150 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$NAME: Fenpropimorph
CH$COMPOUND_CLASS: Pharmaceutical; Fungicide
CH$FORMULA: C₂₀H₃₃NO
CH$EXACT_MASS: 303.2562
CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C
CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
CH$LINK: CAS 67564-91-4
CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 9.527 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635
MS$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$SPLASH: splash10-014l-9500000000-4c19c8f73063f5ffb4fd
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.0421 3.2 21
  57.0754 1.5 10
  65.0434 82.5 566
  74.0173 6 41
  75.0252 6 41
  76.0333 4.2 28
  77.0416 50.6 347
  78.0488 17.2 118
  79.0568 3.9 26
  89.0401 38.1 261
  91.0562 133.1 913
  102.0461 11.1 76
  103.0544 10.7 73
  115.0545 145.6 999
  116.0613 8.5 58
  117.0693 9 61
  127.0544 2.8 19
  128.061 6.5 44
//