ACCESSION: MSBNK-BAFG-CSL23111017109
RECORD_TITLE: Mandipropamid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00p3-6900000000-d10db2f49e3843a0092d
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  39.0228 1.1 48
  51.0228 1 44
  61.0063 0.6 26
  62.0142 0.9 39
  63.0226 4.1 180
  65.0385 3.4 149
  66.0463 0.5 22
  67.053 0.4 17
  72.9828 2 88
  74.9986 0.7 30
  75.0219 0.7 30
  77.0382 10.5 462
  78.0455 1.8 79
  79.054 2 88
  80.0482 0.4 17
  89.0382 18.3 805
  90.046 6.6 290
  91.0539 14.1 620
  93.0566 1.1 48
  93.0691 0.6 26
  94.0409 0.9 39
  94.0641 1 44
  95.0479 0.7 30
  98.9991 9.1 400
  102.0452 2.1 92
  103.0536 5.6 246
  104.0487 1.4 61
  105.0357 0.8 35
  106.0653 1 44
  107.0487 3 132
  110.9996 0.6 26
  115.0533 7.5 330
  116.0618 0.7 30
  117.0565 5.9 259
  118.0644 3.1 136
  119.0489 1.3 57
  121.0632 1.3 57
  122.0594 0.7 30
  125.0147 22.7 999
  126.0445 0.6 26
  127.0543 1.7 74
  128.0614 4.6 202
  129.0686 0.4 17
  130.0641 1.2 52
  131.0482 1.2 52
  133.0284 1.2 52
  133.0504 1.2 52
  134.059 1 44
  135.0433 0.8 35
  139.053 0.4 17
  140.0552 0.4 17
  141.0703 0.4 17
  145.0626 0.5 22
  146.06 1.2 52
  147.0433 1.4 61
  149.0158 0.4 17
  151.0524 1.3 57
  152.0259 0.8 35
  152.0609 2.9 127
  153.0695 1.5 66
  163.0524 0.8 35
  164.0604 1.6 70
  165.0691 7.8 343
  166.0764 0.5 22
  167.0826 0.5 22
  176.0615 2.2 96
  177.0705 1.3 57
  178.0767 4.6 202
  179.0854 0.7 30
  181.0632 1.7 74
  182.0718 0.6 26
  189.0696 3.6 158
  190.0765 0.6 26
  191.0851 0.8 35
  194.0701 0.9 39
  199.0317 0.8 35
  200.0598 0.7 30
  201.0688 0.5 22
  202.0769 2.8 123
  203.0851 0.6 26
  204.0803 1.2 52
  205.0605 0.4 17
  213.0699 0.5 22
  215.0847 1.3 57
//