MassBank Record: MSBNK-BAFG-CSL2311109291
ACCESSION: MSBNK-BAFG-CSL2311109291
RECORD_TITLE: 2-p-Tolyl-1H-benzoimidazole; 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$NAME: 2-p-Tolyl-1H-benzoimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C14H12N2
CH$EXACT_MASS: 208.1
CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2
CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)
CH$LINK: CAS
120-03-6
CH$LINK: INCHIKEY
YJSWQFYMPODDTQ-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 6.061 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 209.1073
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: splash10-014i-9400000000-ea1cad8542474c36b7ec
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
52.0283 2.1 26
64.0369 3.3 42
65.0463 77.9 999
66.0433 0.8 10
74.022 1 12
75.0284 1.8 23
76.0342 1.5 19
77.043 10.7 137
78.0503 1.5 19
89.042 10.8 138
90.0496 1.2 15
91.0532 6.1 78
92.0526 2.4 30
102.0355 2.2 28
104.0518 1 12
113.0387 4.2 53
114.0466 0.8 10
115.0555 2.5 32
118.0534 0.9 11
126.0484 1 12
127.0541 0.9 11
128.0589 0.8 10
137.0398 1.4 17
138.0471 1.7 21
139.0554 8.4 107
140.0492 4.5 57
151.0545 3.5 44
152.0621 2.7 34
164.0499 6.4 82
165.0549 1.4 17
166.066 1.9 24
167.0701 1 12
177.0591 1.3 16
178.0656 2.7 34
191.0622 1.9 24
192.0683 2.4 30
205.0763 7.2 92
206.084 1 12
//