ACCESSION: MSBNK-BAFG-CSL23111027388
RECORD_TITLE: 3-Phenylpyridine; LC-ESI-QTOF; MS2; 40 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 40
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$SPLASH: splash10-004i-1900000000-496a064966490b89f61f
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0154 4 18
  51.0231 25.9 118
  53.0387 4.8 21
  77.0384 23.4 106
  78.034 72.3 330
  79.0422 4.1 18
  101.0399 5.4 24
  102.0469 16.5 75
  103.0545 7.3 33
  104.0498 22.5 102
  115.055 5.3 24
  116.0498 4.6 21
  117.058 9.4 42
  126.047 12.8 58
  127.0545 95.4 435
  128.062 218.8 999
  129.0699 34.7 158
  130.0656 6.2 28
  141.0583 3.2 14
  153.0573 2.3 10
  154.0654 51.8 236
  155.0722 19.1 87
  156.0806 143.7 656
//
