ACCESSION: MSBNK-BAFG-CSL23111027387
RECORD_TITLE: 3-Phenylpyridine; LC-ESI-QTOF; MS2; 80 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 80
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$SPLASH: splash10-0udi-9100000000-9483d4cc5a256737af67
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0232 4.7 77
  49.0076 3.7 60
  50.0151 43.2 710
  51.0229 60.7 999
  52.0191 2.6 42
  52.0306 11.7 192
  62.0147 4.5 74
  63.0228 7.7 126
  65.0383 1.2 19
  74.0153 9.5 156
  75.0233 10.5 172
  76.0307 6.1 100
  77.0386 17.5 288
  78.0466 7 115
  79.0423 2.5 41
  86.0153 2.1 34
  87.0234 2.4 39
  89.0382 3 49
  98.0157 3.2 52
  99.0226 1.1 18
  100.0314 1 16
  101.0399 3.4 55
  102.0468 11.7 192
  115.0546 0.8 13
  125.0405 0.6 9
  126.0464 8.1 133
  127.0549 8.7 143
  128.062 5.1 83
  153.0628 0.8 13
//
