ACCESSION: MSBNK-BAFG-CSL2311091161
RECORD_TITLE: 2-Phenylbenzimidazole; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: 2-Phenylbenzimidazole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₃H₁₀N₂
CH$EXACT_MASS: 194.0844
CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3
CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)
CH$LINK: CAS 716-79-0
CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 5.903 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 193.0771
MS$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$SPLASH: splash10-0frf-9400000000-30725b1367fdcecc6ec9
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  40.0238 0.3 299
  41.018 0.4 399
  41.0278 0.2 199
  50.0061 1 999
  63.0116 0.5 499
  73.0085 0.3 299
  74.0028 0.3 299
  87.0239 0.1 99
  88.0189 0.9 899
  89.0234 0.1 99
  90.0349 0.4 399
  115.0314 0.9 899
  115.0476 0.1 99
  117.0498 0.3 299
  141.0477 0.7 699
  165.0491 0.3 299
//