ACCESSION: MSBNK-BAFG-CSL23111017104
RECORD_TITLE: Mandipropamid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-4900000000-c4fcdea4f700a2e00eab
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  39.0224 0.5 14
  51.0223 0.6 16
  62.0151 0.5 14
  63.0224 2.5 70
  65.0381 3 84
  66.0465 0.5 14
  72.984 1.4 39
  74.9993 0.4 11
  75.023 0.7 19
  77.038 9.7 273
  78.0452 1.1 31
  79.0541 1.9 53
  80.0477 0.5 14
  89.0379 15.6 440
  90.046 4.7 132
  91.0536 13.8 389
  93.0572 0.9 25
  93.0687 1 28
  94.0405 0.5 14
  94.0642 1.8 50
  95.048 1 28
  98.9989 8.1 228
  102.045 2.2 62
  103.0536 5.2 146
  104.0498 0.7 19
  104.0611 0.9 25
  105.0325 0.5 14
  105.0681 0.7 19
  106.0642 1.4 39
  107.0485 3.1 87
  110.9982 0.8 22
  115.0539 7.4 208
  116.0493 0.4 11
  116.0613 1.5 42
  117.057 3.3 93
  117.0688 1.7 47
  118.0409 1 28
  118.0642 3.8 107
  119.0475 1.2 33
  121.063 2.1 59
  122.0376 0.4 11
  122.0592 1 28
  123.0432 0.4 11
  124.0058 0.5 14
  125.0145 35.4 999
  126.0459 0.4 11
  127.0526 1.9 53
  128.0614 4.8 135
  130.0644 2.7 76
  131.048 2.7 76
  133.0283 1.4 39
  133.0496 1.5 42
  134.0593 1.2 33
  135.0441 1.8 50
  135.0677 0.6 16
  136.0734 0.4 11
  139.0043 0.5 14
  141.0634 0.4 11
  144.0797 0.4 11
  145.0652 0.6 16
  146.0589 1.7 47
  147.0423 2.7 76
  148.05 0.6 16
  148.0737 0.6 16
  149.0153 0.4 11
  150.0629 0.5 14
  152.0255 1.3 36
  152.0602 1.7 47
  153.0687 1.4 39
  155.06 0.6 16
  157.0623 0.6 16
  163.0521 0.7 19
  164.066 1.3 36
  165.0693 7 197
  166.0766 1.5 42
  167.0851 0.5 14
  176.0607 2 56
  177.0684 1 28
  178.0768 4.8 135
  179.0866 0.8 22
  181.0649 1.4 39
  182.0713 0.5 14
  189.0695 3.5 98
  190.077 1.4 39
  191.083 0.9 25
  194.0729 1.6 45
  199.028 1.3 36
  201.0714 0.4 11
  202.0768 3 84
  203.085 1 28
  204.0792 0.4 11
  205.0649 0.5 14
  205.0926 0.5 14
  207.0787 1.2 33
  210.0687 0.5 14
  213.0715 0.5 14
  215.0845 2 56
  216.0792 0.5 14
  217.0883 0.7 19
  231.0832 0.6 16
  233.0822 0.4 11
//