MassBank Record: MSBNK-BAFG-CSL23111017969
ACCESSION: MSBNK-BAFG-CSL23111017969
RECORD_TITLE: Oxadixyl; 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$NAME: Oxadixyl
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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: splash10-0159-2900000000-1323c9fbd27b89e8c9b5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
45.0323 2.5 128
51.0219 0.4 20
65.0367 0.6 30
77.037 3.8 195
79.0523 1.5 77
89.0364 0.6 30
90.044 1.1 56
91.0522 3.6 185
103.0513 1.3 66
105.0676 3.7 190
115.0524 0.7 36
117.0554 18.5 952
118.0632 2.9 149
119.0823 0.4 20
120.0785 1.7 87
130.0618 0.7 36
131.0681 0.6 30
132.0789 19.4 999
//