ACCESSION: MSBNK-BAFG-CSL23111018801
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0w2i-9500000000-a34d5ea77b306503fa52
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  37.0073 1.5 220
  38.015 0.8 117
  39.0228 3.7 543
  50.0146 3.2 470
  51.0221 4.4 646
  59.998 0.6 88
  61.0065 3 440
  62.0143 4 587
  63.0217 6.3 925
  64.0166 0.4 58
  65.0385 1 146
  73.0062 0.7 102
  74.0144 4.8 705
  75.0218 3.5 514
  76.0293 1.4 205
  77.038 2.1 308
  78.0458 0.7 102
  85.0056 1.4 205
  86.0141 2.3 337
  87.021 1.9 279
  88.0178 0.4 58
  89.0371 3.8 558
  97.0067 1 146
  98.0139 4.3 631
  99.0099 0.5 73
  99.0239 1.6 235
  100.0277 0.7 102
  101.0388 0.5 73
  102.0454 1.3 190
  109.0048 0.5 73
  110.0138 1.5 220
  111.0248 1 146
  113.0364 1.4 205
  115.0519 1.3 190
  122.0148 1.2 176
  123.0228 0.6 88
  124.0299 0.4 58
  125.0364 0.7 102
  126.0442 2.3 337
  137.0383 0.9 132
  139.0516 1.5 220
  149.0369 1 146
  150.0447 6.8 999
  151.0539 3.1 455
  152.0599 1 146
  161.0364 1.3 190
  162.043 1.3 190
  163.0532 3 440
  164.0611 0.4 58
  165.0705 0.7 102
  174.045 0.9 132
  175.0455 0.9 132
  176.062 1.4 205
  189.0566 0.4 58
//