ACCESSION: MSBNK-BAFG-CSL23111018795
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-05fu-0970000000-66fb31b52608e4722d38
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  65.0373 0.8 13
  77.0367 3 51
  79.0524 1 17
  89.0368 6.1 104
  90.0457 1 17
  91.0531 13.1 224
  103.0521 0.8 13
  105.0688 1.3 22
  107.0477 1.6 27
  115.0523 1.4 24
  116.0487 28.1 482
  117.0555 6.2 106
  118.0636 5.4 92
  119.047 1.4 24
  121.0644 4.4 75
  128.0467 0.7 12
  128.0573 0.9 15
  130.0635 5.7 97
  131.0713 18 308
  132.0428 3.9 66
  132.0793 3 51
  135.0421 3.6 61
  140.0497 0.6 10
  141.0694 0.7 12
  146.0583 11.2 192
  151.0525 1.7 29
  152.06 5.6 96
  153.0678 3.5 60
  154.065 1.4 24
  165.0683 10.3 176
  166.0726 6 102
  167.0823 11 188
  168.0798 2.3 39
  176.0615 3 51
  177.0687 7.6 130
  178.0763 24.8 425
  179.0831 21.1 362
  180.079 30.1 516
  181.0637 2.5 42
  181.0894 1.5 25
  182.0721 0.8 13
  182.0957 0.8 13
  189.0686 1 17
  190.0706 2.4 41
  191.0713 0.6 10
  191.0841 1 17
  192.0784 3.4 58
  193.088 16 274
  194.0956 58.2 999
  195.0798 6.7 115
  195.1041 4.5 77
  196.0731 1.1 18
  203.0707 7.7 132
  204.0778 19.5 334
  205.0656 0.9 15
  205.0849 1.8 30
  206.0581 8.6 147
  206.0956 4.7 80
  207.0736 54.8 940
  208.0859 25 429
  209.0838 1.1 18
  210.0721 0.9 15
  210.0914 0.9 15
  220.0761 4.1 70
  221.0828 3.8 65
  222.0907 53.2 913
  223.0986 43.4 744
  224.1061 3.3 56
  225.0858 0.8 13
  232.0768 1 17
  234.088 1 17
  235.0706 16.2 278
  236.0747 2.3 39
  236.1097 1.5 25
  237.1165 1.4 24
  238.0836 0.8 13
  250.0869 1.2 20
  254.1194 0.8 13
//