ACCESSION: MSBNK-BAFG-CSL23111018793
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fvi-2900000000-2fe35e55b8053e0e80bc
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  39.0225 1.5 44
  41.0371 0.5 14
  51.0219 2.4 71
  61.0059 0.6 17
  62.0146 1.2 35
  63.0222 4.8 142
  65.0383 6.5 192
  75.0226 0.7 20
  77.0376 11.9 352
  78.045 1.7 50
  79.0526 0.7 20
  88.0288 0.4 11
  89.0377 26.9 797
  90.0458 6.2 183
  91.0528 9.2 272
  101.0381 0.6 17
  102.0326 0.4 11
  102.0448 1.1 32
  103.0526 3.3 97
  104.0484 1.1 32
  107.0468 0.5 14
  113.0364 0.9 26
  114.031 0.5 14
  115.0528 4.7 139
  116.0481 9.9 293
  117.0559 3.8 112
  118.0383 0.6 17
  118.065 1.6 47
  125.0392 1.5 44
  126.0445 1.8 53
  127.0538 3.2 94
  128.0611 3.8 112
  129.0531 0.8 23
  130.0372 0.4 11
  130.0637 5.7 168
  131.0714 0.5 14
  132.0433 0.8 23
  139.054 5.3 157
  140.049 3.4 100
  141.0687 0.9 26
  149.037 0.5 14
  150.0443 6.3 186
  151.0535 28.2 835
  152.062 33.7 999
  153.0676 5.2 154
  154.0659 1.2 35
  155.0641 0.6 17
  162.0447 0.7 20
  163.0536 5.3 157
  164.061 5 148
  165.0691 30.5 904
  166.0672 3.6 106
  167.0743 3.6 106
  168.0771 0.4 11
  169.0648 0.8 23
  174.0449 0.7 20
  175.0521 2.3 68
  176.0605 14 415
  177.0625 14.6 432
  178.0754 33.4 990
  179.0722 6.3 186
  180.0565 0.9 26
  180.0806 6.5 192
  181.0622 3.4 100
  188.0489 2 59
  189.0654 3 88
  190.065 7.2 213
  191.073 5.1 151
  192.0805 5.2 154
  193.0871 3.9 115
  194.072 0.9 26
  194.0955 2.2 65
  195.0773 0.7 20
  201.0551 1.4 41
  202.065 1.9 56
  203.0748 2.9 85
  204.079 1.7 50
  206.0592 8.3 246
  207.0704 0.8 23
  220.0741 1.1 32
  222.0962 0.5 14
  235.0759 0.4 11
//