ACCESSION: MSBNK-BAFG-CSL23111017095
RECORD_TITLE: Mandipropamid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0173-9700000000-ad517a2d826b1e393df1
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  39.0236 1.9 89
  48.983 0.4 18
  50.0151 0.7 32
  51.0226 1.9 89
  61.0068 1 46
  62.0149 1.4 65
  63.0225 5.9 276
  65.038 6.3 295
  66.0454 0.9 42
  67.0534 0.5 23
  72.9834 3.1 145
  74.015 0.8 37
  74.9985 0.6 28
  75.0227 1 46
  76.0309 0.5 23
  77.0383 17.5 820
  78.0456 2.2 103
  79.0536 1.5 70
  80.0489 0.6 28
  89.038 21.3 999
  90.0458 6.9 323
  91.0533 11.3 529
  92.0482 0.9 42
  93.0574 0.9 42
  94.0413 0.7 32
  94.0647 0.9 42
  98.9987 8.4 393
  101.0382 0.4 18
  102.0456 2.5 117
  103.0535 3.2 150
  104.0487 1 46
  105.0311 0.6 28
  105.0426 0.7 32
  105.0689 0.4 18
  106.0651 0.6 28
  107.0478 2 93
  113.0361 0.4 18
  114.0455 0.6 28
  115.0531 8.4 393
  116.0506 1 46
  117.0568 6.2 290
  118.0641 1.3 60
  119.0482 0.6 28
  125.0144 9 422
  126.0463 0.8 37
  127.0534 2 93
  128.0609 3.8 178
  130.0638 0.8 37
  131.0482 0.5 23
  132.0439 0.5 23
  133.0304 0.4 18
  133.0524 0.6 28
  134.0645 0.5 23
  139.052 1.1 51
  140.0588 0.7 32
  146.0574 0.5 23
  151.0537 1.7 79
  152.0618 4.5 211
  153.0687 1.3 60
  163.0532 1.5 70
  164.0615 1.8 84
  165.069 7.8 365
  166.0761 0.6 28
  176.0607 3.7 173
  177.0695 1.3 60
  178.0768 3.7 173
  181.065 0.9 42
  188.0607 0.4 18
  189.0691 3.5 164
  190.0699 1.1 51
  191.0814 1.2 56
  200.0598 0.8 37
  201.0674 1 46
  202.0764 2.3 107
  203.0764 0.4 18
  204.0822 0.4 18
  213.0708 0.8 37
  215.0839 1.1 51
  216.0814 0.8 37
  233.0804 0.6 28
//