ACCESSION: MSBNK-BAFG-CSL2311109243
RECORD_TITLE: 2-Phenyl-1H-benzimidazol-4-amine; 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$NAME: 2-Phenyl-1H-benzimidazol-4-amine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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: splash10-001i-9300000000-de118e9a135b67df1010
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  54.0432 1.7 10
  67.0478 2.1 13
  77.0438 18.3 113
  78.0387 8.8 54
  79.0465 8.8 54
  80.055 160.8 999
  89.0421 6.4 39
  90.0386 6.7 41
  104.0517 8.4 52
  105.0464 14.4 89
  106.0548 4.6 28
  107.0607 6 37
  113.0394 4.5 27
  115.055 4 24
  117.058 1.8 11
  133.0637 2 12
  138.0473 1.7 10
  139.0539 8.3 51
  140.0504 12 74
  164.0491 4.3 26
  166.0656 4 24
  181.076 2 12
  191.0595 2.9 18
  192.0693 3.1 19
  193.0766 1.7 10
//
