ACCESSION: MSBNK-UFZ-UA007701
RECORD_TITLE: 4-Phenylpyridine; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 77

CH$NAME: 4-Phenylpyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₉N
CH$EXACT_MASS: 155.0735
CH$SMILES: c1ccc(cc1)c2ccncc2
CH$IUPAC: InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H
CH$LINK: CAS 939-23-1
CH$LINK: PUBCHEM CID:13651
CH$LINK: INCHIKEY JVZRCNQLWOELDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13062
CH$LINK: COMPTOX DTXSID5022140

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.125 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 156.0806
MS$FOCUSED_ION: PRECURSOR_M/Z 156.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0

PK$SPLASH: splash10-0a4i-0900000000-8c62ca28955e3c08c14d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.35
  96.0444 C5H6NO+ 1 96.0444 -0.29
  128.062 C10H8+ 1 128.0621 -0.24
  129.0698 C10H9+ 1 129.0699 -0.47
  154.0651 C11H8N+ 1 154.0651 0
  156.0808 C11H10N+ 1 156.0808 0.29
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.0338 10245890 23
  96.0444 16574777 37
  128.062 17020932 38
  129.0698 5626954.5 12
  154.0651 4955468.5 11
  156.0808 441498816 999
//