ACCESSION: MSBNK-BAFG-CSL23111018184
RECORD_TITLE: Fenpropidin; 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$NAME: Fenpropidin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-014i-6900000000-c0f7b82527be2ef5d8c7
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  37.0077 11.1 17
  38.0151 8.3 13
  39.0234 62.8 100
  41.0388 37.1 59
  51.023 15.6 24
  56.049 6.5 10
  63.0226 8.4 13
  65.0385 86.1 137
  77.0385 111.7 177
  78.0462 40.1 63
  79.0538 28.3 45
  84.0801 16.5 26
  89.0385 23.5 37
  91.0544 626.1 997
  102.0458 14 22
  103.054 54.4 86
  104.0613 37.5 59
  105.0698 32.2 51
  115.0542 627.3 999
  116.0615 72.9 116
  117.0699 561.3 893
  119.0862 9 14
  128.0612 12.3 19
  129.0695 12.1 19
  131.0849 30.6 48
  132.0922 8.7 13
//