MassBank Record: MSBNK-BAFG-CSL23111010420
ACCESSION: MSBNK-BAFG-CSL23111010420
RECORD_TITLE: Oxibendazole; LC-ESI-QTOF; MS2; 100 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$NAME: Oxibendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C12H15N3O3
CH$EXACT_MASS: 249.1113
CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS
20559-55-1
CH$LINK: INCHIKEY
RAOCRURYZCVHMG-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.663 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1186
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: splash10-0ge9-9100000000-30e23c4e11c1e0e44ca2
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
37.0078 0.6 80
38.0156 0.5 67
39.023 2 269
40.0182 0.6 80
41.0256 0.7 94
43.0291 0.8 108
50.0152 2.2 297
51.0232 5.9 796
52.0185 2.4 323
52.0312 2.4 323
53.0018 0.6 80
53.0388 6.1 823
54.0341 0.6 80
62.015 0.4 54
63.0228 1 134
64.0176 1.4 188
65.0133 1.4 188
65.0262 3.5 472
66.0216 1.3 175
66.0337 6.8 917
67.0294 0.7 94
67.0419 1.5 202
68.0128 2.7 364
68.0477 0.5 67
69.0083 1.4 188
75.0099 1.2 161
76.018 7.4 999
77.0256 1.1 148
77.0363 0.4 54
78.0333 4.6 620
79.0165 0.5 67
79.0411 1.8 242
80.0128 0.8 108
80.0498 2.7 364
81.0333 7.1 958
92.0366 6 809
93.0075 1.7 229
93.0447 2.2 297
94.0294 0.5 67
94.0539 0.5 67
96.0442 0.8 108
103.0293 2.3 310
104.0361 0.4 54
105.0441 1.1 148
106.0292 2.4 323
108.0447 0.4 54
121.0402 2.2 297
122.0245 0.5 67
130.0366 0.5 67
134.0466 0.6 80
//