MassBank Record: MSBNK-BAFG-CSL23111017971
ACCESSION: MSBNK-BAFG-CSL23111017971
RECORD_TITLE: Oxadixyl; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-016u-9700000000-c0fb56dc16ff64e5f30d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
45.0323 1 114
51.0215 0.9 103
63.0214 0.4 45
65.0374 0.8 91
77.0366 4.8 551
79.0531 0.9 103
89.037 2.9 333
90.045 2.2 252
91.0524 2.5 287
103.0513 1.3 149
104.047 0.4 45
105.0683 1.4 160
115.0524 0.4 45
117.0555 8.7 999
118.0623 0.6 68
130.0629 0.5 57
132.0791 1.1 126
//