ACCESSION: MSBNK-RIKEN_ReSpect-PT206390
RECORD_TITLE: 6-Hydroxynicotinate, ,6-Dihydro-6-oxo-3-pyridinecarboxylic acid, 2-Hydroxy-5-pyridinecarboxylic acid, 6-Hydroxypyridine-3-carboxylic acid, 6-Hydroxynicotinic Acid, 6-oxo-1H-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$NAME: 6-Hydroxynicotinate
CH$NAME: ,6-Dihydro-6-oxo-3-pyridinecarboxylic acid
CH$NAME: 2-Hydroxy-5-pyridinecarboxylic acid
CH$NAME: 6-Hydroxypyridine-3-carboxylic acid
CH$NAME: 6-Hydroxynicotinic Acid
CH$NAME: 6-oxo-1H-pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C₆H₅NO₃
CH$EXACT_MASS: 139.11
CH$SMILES: C1=CC(=O)NC=C1C(=O)O
CH$IUPAC: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
CH$LINK: CAS 5006-66-6
CH$LINK: INCHIKEY BLHCMGRVFXRYRN-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 138.01914

PK$SPLASH: splash10-0006-9100000000-a528aab22cb1f9af4380
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
94.0297 282.3 999
138.0191 53.37 189
//