ACCESSION: MSBNK-BAFG-CSL23111018796
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 50 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$NAME: Kresoxim-methyl
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₁₉NO₄
CH$EXACT_MASS: 313.1314
CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC
CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3
CH$LINK: CAS 143390-89-0
CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 13.809 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387
MS$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$SPLASH: splash10-05ox-1930000000-07ed36c95259a2585b32
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  59.0116 0.9 17
  63.023 0.8 15
  65.0381 2 39
  77.0371 5.2 103
  79.0528 2.3 45
  89.0375 16.3 323
  90.046 5.9 116
  91.0533 19.3 382
  103.0521 2.6 51
  104.0611 1.8 35
  105.0682 1.6 31
  107.0483 1.7 33
  115.0409 0.6 11
  115.0525 1.2 23
  116.0482 34.4 681
  117.0561 9 178
  118.0427 1.3 25
  118.0646 9.2 182
  119.0467 2.1 41
  121.0632 2.9 57
  127.0536 1.1 21
  128.0486 1.2 23
  128.0608 0.7 13
  129.0722 0.7 13
  130.0282 0.9 17
  130.0638 12.5 247
  131.0716 15.2 301
  132.0431 3.4 67
  132.0795 2.5 49
  135.0426 2.8 55
  139.0546 0.7 13
  140.0509 2 39
  141.0701 1.7 33
  146.0579 4.9 97
  151.0528 4.6 91
  152.0614 15.8 313
  153.0683 4.1 81
  154.0635 1.7 33
  155.0693 1 19
  164.061 0.9 17
  165.0684 20.9 414
  166.0709 9.2 182
  167.082 11.3 223
  168.0787 2.3 45
  176.0624 7.4 146
  177.0687 11.6 229
  178.0756 50.4 999
  179.0829 28.5 564
  180.0529 1.1 21
  180.0798 45 891
  181.0633 4.2 83
  181.0898 1.6 31
  182.0671 0.7 13
  189.0609 3.6 71
  190.0625 6.1 120
  191.0757 3.2 63
  192.0809 8.6 170
  193.0881 24.4 483
  194.0719 4.1 81
  194.0954 48.1 953
  195.0773 6.7 132
  196.0723 0.8 15
  202.0635 1 19
  202.0745 0.6 11
  203.0712 12.7 251
  204.0793 12.8 253
  205.0835 2.7 53
  206.0604 29.4 582
  206.0952 4.7 93
  207.0723 40 792
  208.082 17.8 352
  209.0814 0.8 15
  210.0648 1.1 21
  210.0897 1.3 25
  218.0969 0.6 11
  220.0766 4.2 83
  220.1117 0.8 15
  221.081 3.8 75
  222.0907 18.5 366
  223.0981 12.4 245
  224.1067 1.9 37
  232.0875 0.6 11
  235.0739 7 138
  236.0754 1.5 29
  236.1006 0.7 13
  237.1111 0.6 11
//