ACCESSION: MSBNK-BAFG-CSL23111027384
RECORD_TITLE: 3-Phenylpyridine; LC-ESI-QTOF; MS2; 50 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$NAME: 3-Phenylpyridine
CH$FORMULA: C11H9N
CH$EXACT_MASS: 155.0735
CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2
CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H
CH$LINK: CAS 1008-88-4
CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
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$CHROMATOGRAPHY: RETENTION_TIME 5.684 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 156.0808
MS$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$SPLASH: splash10-004i-3900000000-1b14f555a15974022df5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0152 10.3 27
  51.023 95.5 252
  52.0307 7.6 20
  53.0389 4.9 12
  77.0387 70.7 187
  78.0343 64.5 170
  79.0419 12.2 32
  89.039 6.8 17
  101.0392 17.2 45
  102.047 48.7 128
  103.0547 12.8 33
  104.0497 20.5 54
  115.0542 9.2 24
  116.05 4.1 10
  117.0582 12 31
  126.0471 33.9 89
  127.0545 160.7 425
  128.062 377.6 999
  129.0707 6.5 17
  130.0651 4 10
  153.0576 4.4 11
  154.0655 45.2 119
  155.0669 10.4 27
  156.0812 23.8 62
//
