MassBank Record: MSBNK-BAFG-CSL23111013131
ACCESSION: MSBNK-BAFG-CSL23111013131
RECORD_TITLE: 2-Benzylimidazole; LC-ESI-QTOF; MS2; 100 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$NAME: 2-Benzylimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C10H12N2
CH$EXACT_MASS: 160.1
CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2
CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
CH$LINK: CAS
59-98-3
CH$LINK: INCHIKEY
JIVZKJJQOZQXQB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 4.619 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 161.1073
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: splash10-0gw0-9000000000-48be0df74f003a5ef0a9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
35.9995 0.5 96
37.0072 2 384
38.0155 1.5 288
39.023 5.2 999
49.008 0.4 76
50.0156 2.3 441
51.0229 2 384
54.0341 0.7 134
61.0072 1.4 268
62.0156 2.7 518
63.0229 2.7 518
65.0393 4 768
77.0375 0.5 96
89.0377 0.6 115
91.0549 0.6 115
//