ACCESSION: MSBNK-BAFG-CSL23111017098
RECORD_TITLE: Mandipropamid; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-02bu-9400000000-305e1e3bab591dffeb2b
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  37.0075 0.6 44
  38.0151 0.6 44
  39.023 2.4 178
  50.0148 1.5 111
  51.0227 4.7 350
  61.0071 0.9 67
  62.0144 2.6 193
  63.0226 7 521
  64.0299 0.8 59
  65.0382 4.5 335
  72.9836 3.7 275
  74.015 1.1 82
  75.0225 1.2 89
  76.0305 0.8 59
  77.0382 9.4 700
  78.0463 1.3 96
  79.0542 0.5 37
  89.0379 13.4 999
  90.0457 4.1 305
  91.0538 3.8 283
  93.0563 0.9 67
  94.0402 0.5 37
  98.9987 3.5 260
  101.0375 0.4 29
  102.046 1.6 119
  103.0546 0.9 67
  104.0486 1 74
  107.0492 0.4 29
  115.0536 4.3 320
  117.0575 2 149
  125.0134 1.1 82
  126.045 1.2 89
  127.0545 0.9 67
  128.0612 0.8 59
  139.0533 2 149
  150.0472 1.6 119
  151.0549 1.7 126
  152.0621 2.7 201
  162.0462 0.5 37
  163.0541 2.6 193
  164.0616 1.9 141
  165.069 1.8 134
  176.0617 2.2 164
  177.0689 0.5 37
  178.0793 0.8 59
  187.0534 1.4 104
  189.069 1.4 104
  200.0599 0.9 67
  213.0684 0.6 44
//