ACCESSION: MSBNK-BAFG-CSL23111018792
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-3900000000-f52b2d6d0b9a1b9e63f9
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  37.0071 0.5 28
  38.014 0.4 22
  39.0233 2.9 165
  50.0136 1.1 62
  51.0222 4.3 245
  61.0074 1.3 74
  62.0144 2.1 119
  63.0221 8.9 508
  64.0175 0.6 34
  64.0296 0.4 22
  65.0369 2.6 148
  73.0067 0.5 28
  74.0146 2 114
  75.0215 1.9 108
  76.0293 1.7 97
  77.038 9.9 565
  78.0456 1 57
  86.0157 0.4 22
  87.0224 1.2 68
  88.0171 0.5 28
  89.0376 13 742
  90.0462 1 57
  91.0538 1.5 85
  98.0122 1.3 74
  99.0215 1.4 79
  100.0298 0.5 28
  101.0358 1 57
  102.0445 2.6 148
  103.0518 0.9 51
  105.041 0.6 34
  113.0385 2.1 119
  114.0341 1.2 68
  115.054 4.5 256
  116.0472 0.8 45
  117.0553 0.4 22
  125.0381 2.3 131
  126.0459 4.7 268
  127.0517 2.9 165
  128.0605 2.2 125
  137.0361 1 57
  138.0443 0.8 45
  139.0526 5.9 336
  140.0486 2 114
  149.0381 1.8 102
  150.0454 17.5 999
  151.0524 15.6 890
  152.061 15.2 867
  153.0582 0.7 39
  161.0396 0.8 45
  162.0466 1 57
  163.0543 9.4 536
  164.0598 5.6 319
  165.069 8.5 485
  166.0671 1.1 62
  167.0738 0.6 34
  174.0463 1.1 62
  175.0512 2.9 165
  176.0593 9.6 548
  177.0578 6 342
  178.0762 4.2 239
  179.0578 1.2 68
  186.0437 0.5 28
  187.0523 0.8 45
  188.0446 0.6 34
  188.0586 0.4 22
  189.0503 0.5 28
  189.0629 0.6 34
  190.0637 3.1 176
  191.0725 1.8 102
  201.0563 1.7 97
  203.0728 0.7 39
//