ACCESSION: MSBNK-BAFG-CSL23111017106
RECORD_TITLE: Mandipropamid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00p3-8900000000-1f87b8fc72b13eed173e
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  39.0228 1.1 51
  50.0148 0.6 28
  51.0228 1.4 65
  61.0057 0.5 23
  62.0142 1 46
  63.0226 4.3 200
  64.0302 0.4 18
  65.0384 6 280
  66.0462 0.8 37
  67.0536 0.6 28
  72.9829 2.6 121
  74.9986 0.7 32
  75.0229 0.8 37
  76.0308 0.8 37
  77.038 15.4 718
  78.0452 2.5 116
  79.0538 2.4 112
  80.0489 0.4 18
  89.0379 21.4 999
  90.0458 7.4 345
  91.0536 14.9 695
  92.0479 0.5 23
  93.0568 1 46
  94.042 0.8 37
  94.0646 1.3 60
  95.0485 0.6 28
  98.9991 8.4 392
  101.0386 0.7 32
  102.0462 2.7 126
  103.0532 5.3 247
  104.0489 1.2 56
  105.0325 0.8 37
  105.0439 0.7 32
  106.0654 0.6 28
  107.0484 2.3 107
  110.9989 0.7 32
  115.0533 7.7 359
  116.0469 0.5 23
  116.0613 0.7 32
  117.056 5.9 275
  118.0401 0.6 28
  118.0645 2 93
  119.0475 1 46
  121.0637 0.7 32
  125.0143 14.5 676
  126.0462 0.8 37
  127.0533 1.5 70
  128.0615 3.7 172
  129.0461 0.4 18
  130.0644 1.3 60
  131.0482 0.9 42
  133.0269 0.5 23
  133.0514 0.8 37
  134.0593 0.8 37
  135.0453 0.5 23
  139.0544 1 46
  146.0605 1.2 56
  147.0443 0.5 23
  149.0149 0.5 23
  150.0444 0.4 18
  151.0533 1.3 60
  152.0613 4.1 191
  153.0689 2 93
  163.0547 1.1 51
  164.0612 1.7 79
  165.0689 7.9 368
  166.0791 0.6 28
  176.061 2.6 121
  177.0692 1.2 56
  178.0781 4.9 228
  181.0642 2 93
  187.0519 0.4 18
  188.063 0.6 28
  189.0682 4.9 228
  190.0747 0.7 32
  191.0798 1.3 60
  199.0303 0.4 18
  200.0604 0.5 23
  201.0678 0.8 37
  202.0775 2.6 121
  203.0863 0.6 28
  204.0788 0.6 28
  213.0716 0.7 32
  215.0852 1.4 65
  216.0786 0.6 28
  218.0744 0.4 18
  233.0858 0.5 23
//