ACCESSION: MSBNK-RIKEN_ReSpect-PT200760
RECORD_TITLE: Nicotinic Acid, 3-Picolinic acid, Pellagra preventive factor, Nicotinate, Niacin, Pyridine-3-carbonic acid, Vitamin B3, pyridine-3-carboxylic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Nicotinic Acid
CH$NAME: 3-Picolinic acid
CH$NAME: Pellagra preventive factor
CH$NAME: Nicotinate
CH$NAME: Niacin
CH$NAME: Pyridine-3-carbonic acid
CH$NAME: Vitamin B3
CH$NAME: pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₆H₅NO₂
CH$EXACT_MASS: 123.111
CH$SMILES: C1=CC(=CN=C1)C(=O)O
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
CH$LINK: CAS 59-67-6
CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 122.02423

PK$SPLASH: splash10-004i-9300000000-b1a48f694fba565108a1
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
78.0353 127.9 999
122.0242 48.12 376
//