ACCESSION: MSBNK-BAFG-CSL2311107982
RECORD_TITLE: Fenpropimorph; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00kb-2901000000-08a04ea6df1f159fb531
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0591 4.6 9
  57.0758 48.6 104
  70.068 15.1 32
  72.0833 11.3 24
  77.0404 5.4 11
  79.0559 10.1 21
  81.0711 5.5 11
  88.0762 6.7 14
  91.0557 54 116
  93.0703 4.9 10
  98.0976 143.4 309
  102.091 13.7 29
  103.0537 5 10
  104.0616 9.5 20
  105.0704 108.4 233
  107.0848 20.5 44
  112.111 5.9 12
  115.0537 15.1 32
  116.1072 95 205
  117.0698 84.9 183
  119.0854 137 295
  130.1229 128.6 277
  131.085 16 34
  132.0929 137.6 297
  145.1002 11.8 25
  146.1074 4.6 9
  147.1168 462.8 999
  161.1318 21.6 46
  189.1644 25.4 54
  248.2013 9.7 20
  304.2635 190.8 411
//