ACCESSION: MSBNK-BAFG-CSL23111018800
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00ou-1920000000-728496c86788487183f4
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  63.0229 1.5 28
  65.0378 3.5 67
  77.0373 7.3 139
  78.045 0.8 15
  79.0529 2.4 46
  89.0379 24.3 465
  90.0446 5.1 97
  91.0529 15.6 299
  103.0527 2 38
  104.0504 1 19
  105.0704 0.7 13
  107.048 0.9 17
  115.0513 2.1 40
  116.0479 19.2 368
  117.0567 7.2 138
  118.0389 0.8 15
  118.0641 5.2 99
  119.0477 1.7 32
  121.0648 1.1 21
  127.0542 1.7 32
  128.0463 0.6 11
  128.0568 1.9 36
  130.0635 10.4 199
  131.0708 5.6 107
  132.0428 2.3 44
  132.079 0.7 13
  139.0521 2.2 42
  140.0472 2.3 44
  141.0689 1.2 23
  146.0587 1.6 30
  150.046 1 19
  151.0525 12.5 239
  152.0601 21.4 410
  153.0682 5.9 113
  154.0619 1.2 23
  163.052 0.9 17
  164.0593 1.9 36
  165.0691 29 556
  166.0715 6.2 118
  167.0754 8 153
  168.0794 1.7 32
  175.0542 0.7 13
  176.0606 10.8 207
  177.0688 9.5 182
  178.0758 52.1 999
  179.0796 19.3 370
  180.0796 30.4 582
  181.0638 5 95
  188.0489 0.9 17
  189.0656 5.1 97
  190.0663 8.7 166
  191.0704 2.6 49
  191.0826 1.6 30
  192.0556 1.1 21
  192.0798 5.8 111
  193.089 14.9 285
  194.0696 2.4 46
  194.0948 22.4 429
  195.0793 3.5 67
  196.072 0.7 13
  201.0544 0.9 17
  202.0624 2 38
  203.0728 10.9 209
  204.0809 5 95
  205.0699 1.3 24
  205.0896 0.8 15
  206.0597 24.3 465
  206.0927 2.1 40
  207.0715 8.8 168
  208.0806 4.9 93
  209.0761 1 19
  210.0909 0.9 17
  219.0679 0.9 17
  220.0766 3.6 69
  221.0824 1.8 34
  222.0892 5.5 105
  223.0967 1.8 34
  224.1039 0.7 13
  235.0702 2 38
  236.1069 0.8 15
//