ACCESSION: MSBNK-BAFG-CSL23111018802
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-00di-0490000000-592ab2048c6cd257cc69
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  89.0364 3.1 20
  91.0533 6 40
  105.0698 2 13
  116.0484 31.9 216
  117.0558 4.3 29
  118.0636 4.3 29
  119.0479 2.2 14
  121.0617 4.3 29
  130.0646 2.9 19
  131.072 19.6 132
  132.0434 2.2 14
  132.0797 9 60
  135.0426 4.9 33
  146.0585 20.1 136
  152.0607 1.9 12
  153.0675 1.6 10
  165.0681 2.6 17
  166.0717 3.5 23
  167.0802 5.9 39
  168.0789 2.4 16
  177.0675 3.7 25
  178.0755 11.9 80
  179.0833 13.4 90
  180.0787 14 94
  181.096 4 27
  191.0846 2.3 15
  193.0938 8.5 57
  194.0702 4.1 27
  194.095 50.3 340
  195.0781 6.2 41
  195.1031 9.2 62
  203.0719 2.5 16
  204.08 14.7 99
  205.0846 2 13
  206.0598 2.6 17
  206.0885 6.3 42
  207.0749 38 257
  208.0862 33.3 225
  209.0893 2.3 15
  220.0739 2.2 14
  220.1053 1.7 11
  221.0831 2.3 15
  222.0898 147.5 999
  223.0979 98.3 665
  224.1042 5.7 38
  225.0891 3.6 24
  232.0789 3.2 21
  235.0739 68.5 463
  236.0787 3.7 25
  237.1131 2.5 16
  238.1222 8.2 55
  250.0854 6.8 46
  254.1156 8.4 56
  282.1108 2.5 16
//