MassBank Record: SM813501



 Pyridine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM813501
RECORD_TITLE: Pyridine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8135

CH$NAME: Pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C5H5N CH$EXACT_MASS: 79.04220 CH$SMILES: C1=CC=NC=C1 CH$IUPAC: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H CH$LINK: CAS 110-86-1 CH$LINK: CHEBI 16227 CH$LINK: KEGG C00747 CH$LINK: PUBCHEM CID:1049 CH$LINK: INCHIKEY JUJWROOIHBZHMG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1020
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.438 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 145.0758 MS$FOCUSED_ION: PRECURSOR_M/Z 80.0495 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 2.3.1
PK$SPLASH: splash10-001i-9000000000-2e20e7f7bd046f0fcbbf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.0494 C5H6N+ 1 80.0495 -0.66 96.0443 C5H6NO+ 1 96.0444 -0.57 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 80.0494 309029952 999 96.0443 436354.6 1 //