MassBank Record: MSBNK-BAFG-CSL23111010422
ACCESSION: MSBNK-BAFG-CSL23111010422
RECORD_TITLE: Oxibendazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-05aj-6900000000-023e9e575075cba581c2
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
39.0231 0.5 16
43.0297 2.2 74
50.0158 0.9 30
51.0233 2.7 90
52.0187 1.5 50
52.0306 1.2 40
53.0391 10.7 359
54.0348 0.4 13
63.0235 0.7 23
64.0181 0.6 20
65.0132 0.6 20
65.0267 1.2 40
66.021 0.5 16
66.0341 6.5 218
67.0422 1.2 40
68.0135 3.2 107
68.0498 0.5 16
69.0088 1.5 50
76.018 3.7 124
77.0259 0.6 20
78.0343 10.8 363
79.0191 1.1 37
79.0296 0.6 20
79.0421 7.5 252
80.0147 0.8 26
80.0499 20.4 686
81.0338 20.2 679
90.0351 0.4 13
92.0374 12.2 410
93.0085 5.5 185
93.0453 7.6 255
94.0301 1.2 40
94.0551 1.1 37
95.036 1 33
96.046 1.5 50
103.03 6.3 211
104.0381 0.6 20
105.0462 2.5 84
106.0296 20.2 679
107.0372 1.3 43
108.045 10.2 343
119.0482 7.2 242
120.057 5.2 174
121.0402 28.8 968
122.024 2.2 74
130.04 15 504
131.0263 4.3 144
131.0472 0.6 20
133.0398 4.9 164
134.0476 7.7 259
147.0433 4.9 164
148.0512 29.7 999
149.0334 1.1 37
149.0577 2 67
158.0354 2.6 87
159.0425 1.3 43
175.0383 3 100
176.046 9.8 329
//