ACCESSION: MSBNK-BAFG-CSL2311109293
RECORD_TITLE: 2-p-Tolyl-1H-benzoimidazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-9300000000-04dbc117f34ce3b996f2
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  52.028 3.9 115
  64.0347 2.5 74
  65.0458 33.7 999
  74.0203 3 88
  75.0286 3.2 94
  76.0253 1.3 38
  76.0348 0.8 23
  77.0427 4.9 145
  78.0388 0.4 11
  78.0501 0.5 14
  85.01 0.6 17
  86.0194 1 29
  87.0278 2.2 65
  88.0192 0.7 20
  88.0333 0.9 26
  89.0414 6.9 204
  90.038 0.6 17
  91.0521 2.2 65
  92.0514 0.6 17
  98.0142 0.6 17
  99.028 0.6 17
  100.0262 0.6 17
  102.0466 0.7 20
  103.0448 0.4 11
  111.0236 0.5 14
  113.0398 2.4 71
  114.0366 1.3 38
  115.0568 0.6 17
  125.0408 0.4 11
  126.0465 0.5 14
  127.0529 0.6 17
  128.052 0.4 11
  137.0412 1.3 38
  138.0436 1.2 35
  139.0527 2.1 62
  140.0512 1.6 47
  150.0475 1.9 56
  151.0553 2.3 68
  152.0622 1.4 41
  164.05 2.3 68
  166.0571 0.5 14
  177.0581 1 29
  178.0705 0.8 23
  192.0735 0.4 11
  205.0772 0.6 17
//
