MassBank Record: SM804503



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

ACCESSION: SM804503
RECORD_TITLE: 3-Pyridinol; 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 8045

CH$NAME: 3-Pyridinol CH$NAME: 3-Hydroxypyridine CH$NAME: pyridin-3-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C5H5NO CH$EXACT_MASS: 95.03711 CH$SMILES: OC1=CC=CN=C1 CH$IUPAC: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H CH$LINK: CAS 109-00-2 CH$LINK: CHEBI 87440 CH$LINK: PUBCHEM CID:7971 CH$LINK: INCHIKEY GRFNBEZIAWKNCO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 7683
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.593 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 95.0602 MS$FOCUSED_ION: PRECURSOR_M/Z 96.0444 MS$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: splash10-0002-9000000000-a0523e15de8c86466db5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0417 C4H5N+ 1 67.0417 0.54 68.0495 C4H6N+ 1 68.0495 0.82 78.0338 C5H4N+ 1 78.0338 -0.71 96.0444 C5H6NO+ 1 96.0444 0.14 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 67.0417 21885.4 1 68.0495 254000.6 22 78.0338 16847.9 1 96.0444 11034976 999 //