ACCESSION: MSBNK-BAFG-CSL23111018799
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$SPLASH: splash10-05gi-0960000000-8e1962f166205e73a386
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  59.0106 1 19
  63.0216 0.6 11
  65.037 0.7 13
  77.038 4.4 85
  79.0534 1.3 25
  89.0375 11.4 221
  90.0451 3 58
  91.053 13.3 258
  103.0529 1.8 34
  104.0609 0.6 11
  105.0691 2.2 42
  107.0485 1.1 21
  115.0523 1.5 29
  116.0488 35.5 689
  117.0563 8.7 169
  118.0416 0.8 15
  118.0642 8.4 163
  119.0475 2.3 44
  121.0636 4 77
  128.0485 1.1 21
  130.0648 8.6 167
  131.0722 24.6 478
  132.0448 3.1 60
  132.0797 6.1 118
  135.0427 3.5 68
  140.0485 0.9 17
  141.0694 0.9 17
  146.06 12.4 241
  151.0525 2 38
  152.0622 5.9 114
  153.0693 2.3 44
  154.0666 1 19
  164.0622 0.7 13
  165.0679 12.5 242
  166.0737 6.4 124
  167.0808 10.8 209
  168.0807 2.8 54
  176.06 4.2 81
  177.0696 6.7 130
  178.0759 28.3 550
  179.0846 19 369
  180.0531 0.8 15
  180.0797 30.1 585
  181.0652 3.6 69
  181.0937 1.4 27
  189.0571 2.3 44
  190.0647 2.8 54
  191.084 1.7 33
  192.0793 3.2 62
  193.088 15.2 295
  194.072 3.6 69
  194.0956 39 757
  195.08 6 116
  195.1021 3 58
  196.0789 0.8 15
  196.1156 0.6 11
  203.0733 9.4 182
  204.0809 13.6 264
  205.0888 2.6 50
  206.0598 13.5 262
  206.0957 4.5 87
  207.0747 45.7 888
  208.0857 21.1 410
  209.0891 1.6 31
  210.0673 1.2 23
  210.0882 0.6 11
  210.1193 0.5 9
  218.0954 1.1 21
  220.0749 2.5 48
  220.1105 0.5 9
  221.0838 2.7 52
  222.0912 51.4 999
  223.0995 35.3 686
  224.1086 1.9 36
  225.0864 1.3 25
  232.077 1.4 27
  234.0856 0.8 15
  235.0755 22.9 445
  236.0774 1.4 27
  236.1096 0.5 9
  237.1161 1.2 23
  238.082 0.5 9
  238.1222 2.7 52
  250.0841 1.4 27
  254.1181 2.9 56
  282.1079 0.6 11
//