MassBank Record: MSBNK-BAFG-CSL2311107650
ACCESSION: MSBNK-BAFG-CSL2311107650
RECORD_TITLE: Mebendazole; LC-ESI-QTOF; MS2; 140 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$NAME: Mebendazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C16H13N3O3
CH$EXACT_MASS: 295.0957
CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3
CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
CH$LINK: CAS
31431-39-7
CH$LINK: INCHIKEY
OPXLLQIJSORQAM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 8.672 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 296.103
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-9000000000-e424286b70047644fff6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
49.029 0.7 65
52.0232 2.1 197
69.0124 1.9 179
74.0192 1.1 103
75.012 2.6 245
75.0259 1.3 122
76.0209 10.6 999
77.0292 2.5 235
77.041 9.9 933
78.0361 3.7 348
87.024 0.7 65
88.0199 0.7 65
89.0416 1.1 103
98.0163 0.6 56
104.0373 0.5 47
105.0445 1 94
113.0375 0.8 75
114.0323 0.4 37
139.0547 0.4 37
164.0482 0.8 75
//