ACCESSION: PT100763
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: 2008.07.24
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 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 397.0512 1.319 355.7804 1.407 112.0057 4.659 111.5095 1.644 111.0105 12.08 100.5019 8.783 100.0036 3.503 99.5037 25.11 98.5028 1.863 91.4973 1.524 90.5158 3.989 90.4982 6.122 81.5140 2.187 79.0122 1.698 75.0224 1.338 70.0075 2.423

PK$SPLASH: splash10-00di-0900000000-eaf82f6ab0befde118e9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
123.9752 18.79 15
124.0398 1225.0 999
//