ACCESSION: MSBNK-BAFG-CSL2311107986
RECORD_TITLE: Fenpropimorph; 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$NAME: Fenpropimorph
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 9.527 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$SPLASH: splash10-00l2-1900000000-cc821af5c7e282e7495e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0602 8.6 15
  56.0543 7.6 13
  57.0761 52 91
  70.0685 24.6 43
  72.0833 12.1 21
  77.0407 10 17
  79.0567 17.1 30
  81.0722 10.1 17
  88.0771 6.8 12
  91.0562 108.9 192
  93.0706 8.5 15
  98.0978 166.1 293
  102.0913 14.8 26
  103.0538 9.7 17
  104.0621 19.3 34
  105.0707 328.3 580
  107.0854 43.7 77
  115.0541 25.8 45
  116.1068 39.9 70
  117.0702 311 549
  119.0859 350.7 620
  130.1224 56 99
  131.0851 30.1 53
  132.0935 458.5 810
  145.1011 20.5 36
  146.1087 11.6 20
  147.1171 564.9 999
  159.1165 6.6 11
  161.1319 17.6 31
  304.2626 11.9 21
//