ACCESSION: MSBNK-BAFG-CSL23111018188
RECORD_TITLE: Fenpropidin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-015a-2900000000-0b645ef12366f1797ed8
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  30.0343 9.2 11
  39.0229 18.2 23
  41.0389 58.9 76
  55.0541 20.8 27
  57.0702 128.5 166
  69.0698 49.3 64
  77.0378 15.1 19
  79.054 19.4 25
  84.0807 30.4 39
  86.0964 303.1 393
  91.054 146.1 189
  103.0538 15.5 20
  104.0612 33.6 43
  105.0699 399.4 519
  107.0854 66.7 86
  115.0537 42.2 54
  116.0614 8.1 10
  117.0698 530.7 689
  119.0855 547.2 711
  131.0846 48.8 63
  132.0934 768.7 999
  145.1007 29.4 38
  147.1169 748.4 972
  161.1325 19.4 25
  274.2552 28.7 37
//