ACCESSION: MSBNK-BAFG-CSL23111018803
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0w29-9700000000-df682af0677660c9dc40
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  37.0074 0.9 96
  38.0143 0.8 85
  39.0227 3.5 375
  50.0154 2.7 290
  51.0224 6.3 676
  59.9993 0.5 53
  61.0069 1.6 171
  62.0137 3.8 408
  63.0222 7.3 784
  64.0174 0.6 64
  65.0383 0.8 85
  74.0149 5.3 569
  75.0211 2.8 300
  76.0295 2.1 225
  77.037 3.6 386
  78.0458 0.5 53
  85.0061 0.7 75
  86.0142 1.7 182
  87.0212 2.3 247
  89.0369 4.8 515
  91.0529 0.5 53
  97.0061 0.4 42
  98.0134 3.2 343
  99.0216 1.5 161
  100.0287 0.4 42
  101.0366 0.6 64
  102.045 1.7 182
  110.014 1.4 150
  111.0237 0.9 96
  113.037 1.3 139
  115.0533 1.4 150
  122.0126 1 107
  123.0237 0.4 42
  124.0307 0.5 53
  125.0381 1.1 118
  126.0455 2.4 257
  127.0533 0.8 85
  128.0527 0.4 42
  137.0403 1 107
  139.0537 2 214
  140.0502 0.6 64
  149.0378 1.2 128
  150.0449 9.3 999
  151.0526 3.9 418
  152.0604 2 214
  161.0385 1 107
  162.0456 0.9 96
  163.0519 5.1 547
  164.0516 1 107
  164.066 0.7 75
  165.0704 1.1 118
  166.0635 0.5 53
  174.0446 1.2 128
  175.0533 0.8 85
  176.0596 2.1 225
  187.0445 0.5 53
  189.0612 0.6 64
  190.0709 0.5 53
//