ACCESSION: MSBNK-BAFG-CSL23111018804
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ufr-2900000000-175c1ef7d67d0d7a7215
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  39.0228 2.9 118
  41.0384 0.4 16
  51.0224 3.3 134
  61.008 0.8 32
  62.0154 1.5 61
  63.0221 6.5 265
  64.0286 0.5 20
  65.0375 4.1 167
  74.0136 1 40
  75.0221 1.8 73
  76.0312 0.5 20
  77.0378 10.9 444
  78.0459 1.3 53
  86.015 0.4 16
  87.0229 0.6 24
  89.0379 19.3 786
  90.0333 0.8 32
  90.0452 2.8 114
  91.0529 2.7 110
  98.0149 0.5 20
  99.0227 0.7 28
  101.0373 0.8 32
  102.0448 1.9 77
  103.0531 1.4 57
  104.0463 0.5 20
  113.0365 1.8 73
  114.0355 1 40
  115.0533 7.6 309
  116.0479 2.8 114
  117.0545 0.9 36
  123.0193 0.4 16
  125.038 2 81
  126.045 4.4 179
  127.0526 3.9 159
  128.0614 2.9 118
  129.0403 0.6 24
  130.0614 0.6 24
  138.044 0.6 24
  139.0534 7 285
  140.0488 4.4 179
  149.0373 1.3 53
  150.0452 15.9 648
  151.0536 24.5 999
  152.0608 24.2 986
  153.0637 2.1 85
  154.064 0.4 16
  155.0597 0.4 16
  161.0446 0.5 20
  162.0455 1 40
  163.0548 7.4 301
  164.0603 7.2 293
  165.0688 15.1 615
  166.0631 2.4 97
  167.0734 1.5 61
  169.0608 0.5 20
  174.0447 1.3 53
  175.0524 2.4 97
  176.0603 13 530
  177.0579 10.1 411
  178.0783 8.2 334
  179.0656 1.8 73
  180.0779 1.4 57
  187.056 0.9 36
  188.0497 1.8 73
  189.0658 2 81
  190.0646 4.3 175
  191.0752 3.4 138
  192.08 1.7 69
  193.0876 1 40
  194.0694 0.6 24
  201.056 1.4 57
  202.0661 0.9 36
  203.0697 0.5 20
//