MassBank Record: MSBNK-BAFG-CSL23111013123
ACCESSION: MSBNK-BAFG-CSL23111013123
RECORD_TITLE: 2-Benzylimidazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-029i-9000000000-113756294656ce6a83e3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
37.0068 1.7 178
38.0147 1.7 178
39.023 6.4 673
41.0383 0.5 52
42.0342 0.5 52
49.0072 0.6 63
50.0151 2.3 241
51.0232 2.1 220
54.0338 0.7 73
61.0073 1.3 136
62.0157 1.9 199
63.0232 2.2 231
65.0385 9.5 999
74.0166 0.5 52
77.0382 0.6 63
89.0385 0.8 84
91.0542 2.6 273
//