ACCESSION: MSBNK-BAFG-CSL23111018794
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fvi-1910000000-cdfcc57ec507310f5631
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  39.0228 1 22
  51.0218 1.1 24
  62.0136 0.5 11
  63.0225 3.3 74
  65.0376 4.5 102
  77.0376 12.2 276
  78.0449 0.7 15
  79.0528 1.2 27
  89.0376 23.4 531
  90.0458 7 158
  91.053 11.7 265
  101.039 0.5 11
  102.0313 0.8 18
  102.0418 0.5 11
  103.0529 2.6 59
  104.0486 0.8 18
  105.0341 0.5 11
  107.0498 0.7 15
  113.037 0.8 18
  114.0304 0.6 13
  115.0409 0.9 20
  115.0542 3.1 70
  116.0481 13.4 304
  117.0562 4.2 95
  118.0388 0.7 15
  118.0647 4.3 97
  119.0481 0.6 13
  121.0635 0.7 15
  125.0367 0.6 13
  126.0448 0.9 20
  127.052 2.7 61
  128.06 2.8 63
  129.0633 0.6 13
  130.0334 0.6 13
  130.0646 7.9 179
  131.0737 2.2 49
  132.0428 1.7 38
  139.0541 3.6 81
  140.0495 3.2 72
  141.0695 1.3 29
  150.044 2.8 63
  151.0529 20.1 456
  152.0606 26.7 606
  153.0675 6.7 152
  154.0637 1.6 36
  155.0653 0.6 13
  163.0533 2.2 49
  164.0602 3.8 86
  165.069 31 703
  166.0629 2.4 54
  166.0746 1.9 43
  167.0722 6.2 140
  168.0779 0.7 15
  169.0615 0.5 11
  175.0505 1.6 36
  176.0611 14.9 338
  177.0626 11.9 270
  178.0746 44 999
  179.081 7.8 177
  180.0562 1.2 27
  180.0796 14.5 329
  181.0631 3.3 74
  188.0501 1.5 34
  189.0676 4.6 104
  190.0613 6.4 145
  191.072 4.5 102
  192.0529 0.7 15
  192.0791 6.4 145
  193.0637 0.6 13
  193.0881 7.1 161
  194.0728 1.2 27
  194.0949 6.5 147
  195.0777 2.1 47
  201.0577 0.8 18
  202.0638 2.6 59
  203.0708 6.6 149
  204.0827 2.8 63
  205.0842 0.5 11
  206.0603 15 340
  207.0745 2.6 59
  208.0829 0.7 15
  219.0654 0.7 15
  220.074 1.3 29
  221.0819 0.7 15
  222.0948 0.8 18
  235.0756 0.7 15
//