ACCESSION: MSBNK-BAFG-CSL23111017102
RECORD_TITLE: Mandipropamid; 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$NAME: Mandipropamid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-004i-0931000000-01ecf8fa1814ef8a4a25
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  89.0378 2 18
  91.0535 3.9 36
  103.0535 1.2 11
  115.054 2.3 21
  116.062 1.5 14
  117.0694 2 18
  118.0646 2 18
  119.0483 1.4 13
  119.0721 1.2 11
  121.064 2 18
  125.0151 106.6 999
  127.0548 1.3 12
  128.0614 2.9 27
  129.069 3.9 36
  131.0483 2.9 27
  133.0645 1.1 10
  135.0435 2.3 21
  136.0504 1.2 11
  136.0747 1.6 14
  138.9932 1.5 14
  140.0251 3.5 32
  144.0569 1.3 12
  144.0797 2.7 25
  145.0647 2.9 27
  146.0594 2 18
  146.0718 3.2 29
  147.0439 2.2 20
  147.068 2.5 23
  148.0511 6.4 59
  148.0743 1.5 14
  149.0588 1.1 10
  150.056 1.8 16
  150.0673 2.6 24
  151.0743 1.1 10
  152.0259 1.7 15
  157.0643 1.5 14
  158.0717 1.9 17
  159.0745 2.4 22
  160.0755 1.6 14
  161.0594 1.9 17
  161.0968 3.6 33
  162.0557 1.8 16
  164.0698 11.9 111
  165.0777 6.9 64
  172.0751 1.5 14
  174.0665 1.7 15
  175.0734 1.6 14
  176.0703 2.8 26
  177.0776 4.4 41
  178.0806 1.7 15
  187.0737 1.3 12
  188.1055 2.1 19
  189.0905 6.9 64
  191.0837 1.3 12
  194.072 1.3 12
  202.0809 1.2 11
  203.0922 4.7 44
  204.1009 15.1 141
  205.0994 1.4 13
  207.081 1.2 11
  208.0879 2.4 22
  215.0849 2 18
  216.099 5.1 47
  218.1075 1.3 12
  221.0964 1.8 16
  225.0478 1.2 11
  225.09 3.6 33
  229.0422 2 18
  232.089 2.9 27
  233.0962 2.1 19
  236.1173 1.3 12
  237.0905 2.3 21
  239.0614 1.1 10
  241.0425 1.5 14
  242.0503 1.4 13
  243.0558 3.2 29
  244.0893 1.8 16
  245.0981 1.5 14
  251.0616 1.8 16
  256.0657 1.7 15
  257.0367 2.2 20
  261.0914 1.4 13
  264.1021 2 18
  270.0664 1.2 11
  271.0527 3.8 35
  271.0879 1.1 10
  272.0595 4.5 42
  279.0558 2.4 22
  280.0639 1.5 14
  281.0645 1.3 12
  283.0865 3.9 36
  288.0789 2.5 23
  289.086 3.9 36
  298.0614 1.1 10
  299.0827 4.1 38
  300.0789 2.1 19
  311.0821 3.9 36
  328.1091 24.4 228
//