ACCESSION: MSBNK-BAFG-CSL2311109295
RECORD_TITLE: 2-p-Tolyl-1H-benzoimidazole; 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$NAME: 2-p-Tolyl-1H-benzoimidazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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: splash10-0006-8940000000-fef97c89eb6a6cb9fae4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  64.0366 2.7 36
  77.0438 5.3 70
  89.0428 8.2 109
  90.0481 6.6 88
  91.0565 25.5 341
  92.0527 74.6 999
  104.0505 3.6 48
  116.0507 3.7 49
  118.0656 7.4 99
  139.055 8.5 113
  140.0514 4.9 65
  166.0644 21.5 287
  167.0728 11.8 158
  168.0705 4 53
  180.08 5.3 70
  192.0681 16 214
  193.0758 39.3 526
  194.0822 12.1 162
  205.0747 8.2 109
  206.0833 24.8 332
  207.0919 25 334
  208.0982 6.1 81
  209.1077 5 66
//
