ACCESSION: MSBNK-BAFG-CSL23111027385
RECORD_TITLE: 3-Phenylpyridine; LC-ESI-QTOF; MS2; 60 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 60
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$SPLASH: splash10-0fb9-6900000000-78d5880639442e6f5d77
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  39.0232 1.7 13
  50.0151 22.1 174
  51.023 91.6 723
  52.0182 2.1 16
  52.0307 13.3 105
  53.0385 2.7 21
  63.0228 3.5 27
  65.0394 1.7 13
  74.0157 1.8 14
  75.023 8.1 64
  76.0317 4.9 38
  77.0385 63.5 501
  78.0397 28.6 226
  79.0418 11.9 94
  89.0392 7.5 59
  90.0467 2.7 21
  98.0147 1.4 11
  99.0244 1.6 12
  101.0389 12.5 98
  102.0468 63 497
  103.0538 3.8 30
  104.0504 4.7 37
  113.0392 2.1 16
  115.0553 3.9 30
  117.0557 2.3 18
  125.0397 2.1 16
  126.0469 37.4 295
  127.0546 77.5 612
  128.062 126.4 999
  153.0566 2.5 19
  154.0657 13.8 109
  155.0628 2.6 20
  156.0819 1.3 10
//
