MassBank Record: MSBNK-BAFG-CSL2311095001
ACCESSION: MSBNK-BAFG-CSL2311095001
RECORD_TITLE: Oxfendazole; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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$NAME: Oxfendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H13N3O3S
CH$EXACT_MASS: 315.0678
CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3
CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
CH$LINK: CAS
53716-50-0
CH$LINK: INCHIKEY
BEZZFPOZAYTVHN-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 6.579 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 316.075
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: splash10-0a4i-0940000000-f900ebbcccd695fd0064
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
104.0363 7.5 40
131.0472 18.8 102
146.0711 2.4 13
147.0424 3.5 19
159.0427 182.8 999
175.0368 10.3 56
191.0691 62.5 341
207.0093 28.3 154
207.0634 2.4 13
239.0355 12.1 66
266.0391 13.3 72
267.0459 17.7 96
284.0502 45.4 248
299.0734 10.4 56
316.0766 23.5 128
//