ACCESSION: MSBNK-BAFG-CSL23111027386
RECORD_TITLE: 3-Phenylpyridine; 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$NAME: 3-Phenylpyridine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 5.684 min
AC$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$SPLASH: splash10-0ufr-9500000000-8880f9d6fc311422f250
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  39.0232 3.6 48
  49.0075 2.1 28
  50.015 34.3 462
  51.023 74.1 999
  52.0309 16.4 221
  62.0147 1.8 24
  63.0233 4.8 64
  65.0391 1.4 18
  74.0153 6.5 87
  75.023 9.8 132
  76.0311 8.5 114
  77.0387 34.2 461
  78.0463 16.3 219
  79.0419 4.9 66
  86.0168 1.1 14
  87.0232 1.7 22
  89.039 4.8 64
  90.0462 1.2 16
  98.0158 2.3 31
  99.023 1.3 17
  100.0313 1 13
  101.0384 7.7 103
  102.0465 40.1 540
  103.0539 0.9 12
  104.0494 0.9 12
  113.0393 1.4 18
  115.0537 1.5 20
  125.0384 1.5 20
  126.0468 19.1 257
  127.0545 30.8 415
  128.062 29.8 401
  129.0449 0.8 10
  153.0562 1.3 17
  154.0671 1.6 21
  155.0628 1.6 21
//
