ACCESSION: MSBNK-BAFG-CSL23111018797
RECORD_TITLE: Kresoxim-methyl; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ug0-4900000000-9b0b74dc1dbde5757e81
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  37.0068 0.8 57
  38.0137 0.5 35
  39.023 2.8 201
  50.0148 1.4 100
  51.0224 4.3 309
  61.0058 1.3 93
  62.0143 2.6 186
  63.0224 7.9 567
  64.019 0.5 35
  65.0396 2.4 172
  74.0144 2.5 179
  75.0223 3 215
  76.0299 1.6 114
  77.0372 7.6 546
  78.0456 1.1 79
  86.0143 0.7 50
  87.0219 1 71
  88.0293 0.7 50
  89.0373 9.9 711
  90.0461 0.9 64
  91.0537 0.8 57
  98.0142 1.8 129
  99.0208 1.8 129
  101.0379 1.1 79
  102.0451 3.5 251
  110.0128 0.6 43
  111.0224 0.4 28
  113.0385 2 143
  114.0347 0.5 35
  115.0528 3.3 237
  116.0484 0.8 57
  122.0139 0.5 35
  123.0215 0.5 35
  124.0299 0.6 43
  125.0392 1.5 107
  126.0449 4.6 330
  127.0522 2.3 165
  128.0581 0.6 43
  137.0349 0.6 43
  138.0469 0.5 35
  139.0527 6.3 452
  140.0501 1.4 100
  149.0379 1.9 136
  150.0446 13.9 999
  151.0532 10.7 769
  152.0608 7.3 524
  153.0628 0.5 35
  161.0367 0.6 43
  162.0441 2 143
  163.053 7.8 560
  164.0435 0.6 43
  164.061 3.8 273
  165.0692 3.8 273
  166.0649 0.7 50
  174.043 1.4 100
  175.0429 0.5 35
  175.0552 0.9 64
  176.0628 5.4 388
  177.0575 3 215
  178.0784 1.5 107
  179.0595 0.9 64
  186.0494 0.4 28
  187.0542 1 71
  188.0479 1.4 100
  189.0558 0.5 35
  190.0653 1.7 122
  191.0699 1.4 100
//