MassBank Record: MSBNK-BAFG-CSL2311109886
ACCESSION: MSBNK-BAFG-CSL2311109886
RECORD_TITLE: 2-(3-Pyridyl)-1H-benzimidazole; 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$NAME: 2-(3-Pyridyl)-1H-benzimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C12H9N3
CH$EXACT_MASS: 195.0796
CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3
CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
CH$LINK: CAS
1137-67-3
CH$LINK: INCHIKEY
BOUOQESVDURNSB-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 5.155 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0869
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: splash10-014i-9000000000-e5cb871102d0fee6c82f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
35.9995 2.5 10
37.0071 11.8 51
38.0149 9.9 43
39.0231 75.4 330
51.0231 15.8 69
65.0387 227.6 999
77.0386 4.7 20
78.0336 6.6 28
79.0419 3.2 14
89.0384 2.7 11
91.0418 3.4 14
92.0497 12.1 53
102.0344 3.6 15
105.0446 2.8 12
115.053 5.5 24
140.0492 5.2 22
141.0585 2.4 10
167.0619 3.8 16
168.0687 9.9 43
169.0755 2.5 10
//