MassBank Record: MSBNK-BAFG-CSL23111011340
ACCESSION: MSBNK-BAFG-CSL23111011340
RECORD_TITLE: 2-(3-Pyridyl)-1H-benzimidazole; 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$NAME: 2-(3-Pyridyl)-1H-benzimidazole
CH$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 NEGATIVE
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 5.155 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 194.0724
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: splash10-0f76-9400000000-96841d9e1e5fc7e244e7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
40.0071 0.1 58
40.0203 0.2 117
41.0147 0.6 352
50.004 1.7 999
63.0119 0.3 176
64.0048 0.2 117
65.0153 0.3 176
74.0025 0.2 117
74.0111 0.2 117
88.02 0.6 352
89.0131 0.2 117
89.0262 0.1 58
90.0352 0.2 117
114.0373 0.1 58
115.0319 0.5 293
117.0472 0.1 58
139.0282 0.3 176
141.0452 1 587
165.0467 0.2 117
//