MassBank Record: MSBNK-BAFG-CSL23111019033
ACCESSION: MSBNK-BAFG-CSL23111019033
RECORD_TITLE: 2-Methylbenzimidazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-000i-9000000000-afadd5f88fd9e3d60cba
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
35.9994 5.2 93
37.0072 25.6 459
38.0035 1 17
38.0149 21.4 384
39.0229 55.6 999
40.0184 0.8 14
41.0259 0.8 14
42.0333 1.4 25
49.0072 1.3 23
50.0143 3.8 68
51.0104 0.8 14
51.0225 3.1 55
52.0176 3.3 59
61.0066 2.4 43
62.0144 5.4 97
63.0225 11.4 204
64.0176 0.8 14
64.0303 1.1 19
65.0261 0.7 12
65.0378 5.5 98
77.0378 0.7 12
91.0404 0.7 12
//