ACCESSION: MSBNK-BAFG-CSL23111017965
RECORD_TITLE: Oxadixyl; LC-ESI-QTOF; MS2; 40 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$NAME: Oxadixyl
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₄H₁₈N₂O₄
CH$EXACT_MASS: 278.1267
CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O
CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3
CH$LINK: CAS 77732-09-3
CH$LINK: INCHIKEY UWVQIROCRJWDKL-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 8.678 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 279.1339
MS$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$SPLASH: splash10-001i-0900000000-aa903792ed0ea0463617
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  45.0325 5 81
  77.0369 1.8 29
  79.0534 0.9 14
  88.0368 0.7 11
  91.0524 2.2 35
  93.0676 1.1 17
  102.053 2.5 40
  103.0521 1 16
  105.0684 4.9 79
  117.055 10.2 166
  118.0631 6.8 111
  119.0837 4.6 75
  120.0787 3.7 60
  121.0626 1 16
  130.0624 0.7 11
  131.0709 0.6 9
  132.0793 61.2 999
  133.0868 13.5 220
  134.0934 1.8 29
  147.0908 0.6 9
  149.0202 0.9 14
  201.0443 2 32
//