ACCESSION: MSBNK-BAFG-CSL23111017110
RECORD_TITLE: Mandipropamid; LC-ESI-QTOF; MS2; 30 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$NAME: Mandipropamid
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₂₃H₂₂ClNO₄
CH$EXACT_MASS: 411.1237
CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C
CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)
CH$LINK: CAS 374726-62-2
CH$LINK: INCHIKEY KWLVWJPJKJMCSH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 12.239 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 412.131
MS$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$SPLASH: splash10-004i-0469000000-0802844fb5cb354df224
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  125.0147 71 326
  129.0694 2.4 11
  140.0258 4.4 20
  150.0657 2.5 11
  152.0249 2.4 11
  161.0951 3.8 17
  164.0699 10 45
  165.0772 4.8 22
  172.0752 2.2 10
  177.0774 4.3 19
  187.0754 2.2 10
  188.1059 3.4 15
  189.09 14.6 67
  203.0929 11.5 52
  204.1012 52.2 239
  216.1004 15.7 72
  232.0895 2.8 12
  243.0561 3.4 15
  260.0587 4.2 19
  264.1082 2.7 12
  267.0571 2.6 11
  271.0524 8.7 39
  271.0835 4.8 22
  272.0585 8.5 39
  279.0563 4.3 19
  280.0646 3.4 15
  281.067 2.4 11
  283.0899 10.3 47
  288.0771 3.6 16
  289.0857 18.3 84
  299.0799 15.7 72
  311.0827 21.6 99
  328.1094 217.3 999
  356.104 6.5 29
//