MassBank Record: MSBNK-BAFG-CSL2311095006
ACCESSION: MSBNK-BAFG-CSL2311095006
RECORD_TITLE: Oxfendazole; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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: splash10-004i-9300000000-ac85cff9e04d2e090728
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.0289 2.9 124
52.0237 1.1 47
52.0339 1.4 60
53.0314 1 43
63.045 0.5 21
64.0317 0.7 30
65.0289 0.7 30
65.0423 0.8 34
69.0111 2.3 99
69.0257 0.4 17
75.0126 1.1 47
75.0245 0.7 30
76.0216 10.1 434
77.0287 23.2 999
77.0696 0.6 25
78.0358 4.7 202
89.0261 0.6 25
90.0358 0.6 25
91.0416 0.6 25
92.0372 0.4 17
103.0285 1.3 55
104.0367 6.4 275
105.0437 2.2 94
113.0416 0.7 30
115.0539 0.8 34
118.0571 0.9 38
130.0407 1 43
131.0472 1.8 77
139.0469 0.6 25
140.0507 0.8 34
169.0142 0.4 17
170.0217 0.4 17
171.0285 0.4 17
196.0213 0.5 21
//