MassBank Record: MSBNK-BAFG-CSL2311107649
ACCESSION: MSBNK-BAFG-CSL2311107649
RECORD_TITLE: Mebendazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-9300000000-aec21c95f7002a353be8
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
52.0236 0.8 15
64.0348 1.2 23
69.0122 1.3 25
74.0176 0.6 11
75.0129 1.4 27
75.0248 0.5 9
76.0206 13 251
77.0414 51.6 999
77.0677 1 19
78.0359 9.9 191
87.0238 0.6 11
89.0416 0.9 17
90.0359 1 19
103.0299 2.9 56
104.0371 5.9 114
105.0448 5.8 112
113.0374 1.3 25
115.0547 1.5 29
126.0456 0.6 11
127.0539 1.2 23
128.0632 1.1 21
130.0403 1.3 25
131.0463 0.9 17
139.0528 3.3 63
140.0496 1.8 34
164.0482 1 19
//