MassBank Record: MSBNK-BAFG-CSL2311091158
ACCESSION: MSBNK-BAFG-CSL2311091158
RECORD_TITLE: 2-Phenylbenzimidazole; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
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$NAME: 2-Phenylbenzimidazole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C13H10N2
CH$EXACT_MASS: 194.0844
CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3
CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)
CH$LINK: CAS
716-79-0
CH$LINK: INCHIKEY
DWYHDSLIWMUSOO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 5.903 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0771
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: splash10-0udo-9100000000-ef74f448dd567f734e0d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
40.0097 0.1 111
40.0216 0.1 111
40.0331 0.1 111
41.0193 0.3 333
50.0063 0.9 999
63.013 0.2 222
65.0159 0.1 111
72.0045 0.2 222
73.0106 0.1 111
74.0069 0.1 111
88.0174 0.3 333
89.0257 0.1 111
90.0338 0.1 111
115.0371 0.1 111
141.0473 0.3 333
//
system version 2.2.8-SNAPSHOT