ACCESSION: MSBNK-BAFG-CSL2311109289
RECORD_TITLE: 2-p-Tolyl-1H-benzoimidazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-052f-5930000000-0f8395b73d11f4bc01ce
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  64.0383 5.9 333
  77.0433 7.4 417
  89.0422 11.7 660
  90.0484 4.4 248
  91.0572 14.2 801
  92.0524 17.7 999
  104.0513 2 112
  115.0563 2.7 152
  116.0521 2.6 146
  139.0553 11.8 666
  140.0505 7.4 417
  152.061 2.9 163
  164.0493 3.2 180
  165.0582 3.1 174
  166.065 13.5 761
  167.0708 5.7 321
  168.0689 1.9 107
  178.0662 2 112
  179.0715 3.8 214
  180.0815 3.5 197
  191.0649 2.8 158
  192.0677 16.5 931
  193.0753 10.4 586
  205.0752 15.9 897
  206.0845 16.2 914
  207.0924 5.6 316
//
