MassBank Record: MSBNK-BAFG-CSL23111019046
ACCESSION: MSBNK-BAFG-CSL23111019046
RECORD_TITLE: 2-Methylbenzimidazole; LC-ESI-QTOF; MS2; 60 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$NAME: 2-Methylbenzimidazole
CH$COMPOUND_CLASS:
CH$FORMULA: C8H8N2
CH$EXACT_MASS: 132.0687
CH$SMILES: CC1=NC2=CC=CC=C2N1
CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)
CH$LINK: CAS
615-15-6
CH$LINK: INCHIKEY
LDZYRENCLPUXAX-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4.68 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 133.076
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: splash10-00kr-9000000000-f4f0fbfade048369c5d5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
35.999 2.2 27
37.0073 15 187
38.0151 12.6 157
39.023 79.9 999
42.0335 1 12
50.0148 1.1 13
51.0226 2.5 31
52.0177 2 25
62.0144 1.5 18
63.0224 6.6 82
64.0305 2.8 35
65.0383 54.6 682
77.0386 2.1 26
91.0416 4.9 61
92.0483 2.1 26
118.0522 0.9 11
131.0603 1.7 21
//