ACCESSION: MSBNK-BAFG-CSL23111018791
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0w29-7900000000-6691f59d2120129ea846
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  37.0064 0.9 63
  38.0144 1.1 77
  39.0225 4.4 311
  50.0149 2.4 170
  51.0227 5.5 389
  60.0002 0.5 35
  61.0063 2.6 184
  62.0149 4.1 290
  63.0227 10.1 715
  64.0166 0.5 35
  64.03 0.5 35
  65.0373 1.7 120
  73.0065 0.5 35
  74.0138 4.2 297
  75.0229 3.1 219
  76.0293 2.1 148
  77.0375 6.4 453
  78.0449 0.7 49
  85.0072 0.5 35
  86.0155 1.4 99
  87.0216 1.7 120
  88.017 0.5 35
  88.03 0.5 35
  89.0376 10.3 729
  91.0512 0.4 28
  98.0152 2.9 205
  99.0214 2 141
  100.0285 1 70
  101.0396 0.9 63
  102.0436 2.1 148
  109.0059 0.5 35
  110.0131 0.8 56
  111.0204 0.6 42
  113.0364 1.7 120
  115.0542 3 212
  117.0552 0.4 28
  122.013 1.2 85
  123.0205 0.9 63
  124.0299 0.5 35
  125.0366 2 141
  126.0449 4.5 318
  127.0525 1.2 85
  128.0604 0.4 28
  137.036 0.8 56
  138.0441 0.6 42
  139.0525 3.8 269
  140.0497 1.2 85
  149.0386 2.2 155
  150.0445 14.1 999
  151.0535 8.3 588
  152.0585 5.1 361
  161.0392 0.5 35
  162.0466 1.4 99
  163.0521 7.3 517
  164.061 2.8 198
  165.0687 2.4 170
  174.0436 1.3 92
  175.0469 1.4 99
  176.0594 4.3 304
  177.0574 1.5 106
  178.0783 0.6 42
  179.0576 0.6 42
  187.0515 0.5 35
  188.0474 0.9 63
  189.0618 0.4 28
  190.0643 1.8 127
  201.0645 0.5 35
//