ACCESSION: MSBNK-BAFG-CSL23111018189
RECORD_TITLE: Fenpropidin; 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$NAME: Fenpropidin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₉H₃₁N
CH$EXACT_MASS: 273.2456
CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2
CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
CH$LINK: CAS 67306-00-7
CH$LINK: INCHIKEY MGNFYQILYYYUBS-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 9.471 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529
MS$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$SPLASH: splash10-014l-9300000000-34a30d6dc17815bcf2b5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  30.0338 2.8 10
  35.9993 4.1 14
  37.0075 23.8 85
  38.015 18.5 66
  39.0233 96.7 347
  41.0387 17 61
  50.015 13.4 48
  51.0232 45.2 162
  52.0309 4.1 14
  56.0496 4.9 17
  61.0072 8.3 29
  62.0148 11.5 41
  63.0227 32 115
  65.0386 133.1 478
  74.0152 7.9 28
  75.0221 8.2 29
  76.0308 6.1 21
  77.0384 80.8 290
  78.0461 27.9 100
  79.054 6.2 22
  84.0804 4.2 15
  89.0382 52 187
  91.0543 267.6 962
  102.0461 19.3 69
  103.054 20.5 73
  104.062 3.2 11
  105.0688 3.7 13
  115.0543 277.7 999
  116.0614 20.5 73
  117.0694 25.8 92
  127.0524 4.6 16
  128.0608 11.3 40
//