ACCESSION: MSBNK-BAFG-CSL2311109247
RECORD_TITLE: 2-Phenyl-1H-benzimidazol-4-amine; LC-ESI-QTOF; MS2; 100 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$NAME: 2-Phenyl-1H-benzimidazol-4-amine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C13H11N3
CH$EXACT_MASS: 209.0953
CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N
CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16)
CH$LINK: CAS 313494-64-3
CH$LINK: INCHIKEY PVNHYDDCQMHWAL-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 5.276 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 210.1026
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: splash10-003r-9100000000-d11ec70b40333539b4d5
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  52.0265 1.3 72
  54.0448 1.6 89
  65.0454 1.2 66
  74.0196 0.9 50
  75.0267 1.1 61
  76.0217 0.7 39
  77.0433 7.4 412
  78.0384 4.2 234
  79.0472 1 55
  80.0544 17.9 999
  86.0184 0.5 27
  87.0263 2.1 117
  88.0217 0.7 39
  89.0425 3.9 217
  90.035 0.5 27
  91.0541 0.5 27
  104.054 0.6 33
  105.0467 2.2 122
  111.0184 0.5 27
  113.038 2 111
  114.0352 0.5 27
  128.0564 0.4 22
  137.0371 0.4 22
  139.0553 0.8 44
  140.0521 0.9 50
  164.0488 1.1 61
//
