ACCESSION: MSBNK-BAFG-CSL2311109246
RECORD_TITLE: 2-Phenyl-1H-benzimidazol-4-amine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0fa9-9000000000-ec38c28b2c256c91a18b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  52.0292 2.7 691
  54.0434 1.1 281
  65.0327 0.8 204
  74.0204 1.6 409
  75.0288 0.5 128
  76.0254 0.7 179
  77.0447 2.8 717
  78.0408 1.8 461
  80.0547 3.9 999
  85.0132 0.7 179
  86.019 1.3 333
  87.0269 1 256
  88.026 1 256
  89.0419 1.5 384
  98.0206 0.7 179
  105.0462 0.9 230
  113.0402 0.7 179
  137.0404 0.5 128
//
