ACCESSION: MSBNK-RIKEN-PR100298
RECORD_TITLE: 6-Hydroxynicotinic acid; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 6-Hydroxynicotinic acid
CH$NAME: 6-Hydroxynicotinate
CH$NAME: 6-Hydroxypyridine-3-carboxylic acid
CH$NAME: 2-Hydroxy-5-pyridinecarboxylic acid
CH$NAME: ,6-Dihydro-6-oxo-3-pyridinecarboxylic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₆H₅NO₃
CH$EXACT_MASS: 139.02694
CH$SMILES: OC(=O)c(c1)cnc(O)c1
CH$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: CHEMSPIDER 65756
CH$LINK: KEGG C01020
CH$LINK: KNAPSACK C00007415
CH$LINK: PUBCHEM CID:72924
CH$LINK: INCHIKEY BLHCMGRVFXRYRN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0057754

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 140.03474
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0096-9600000000-1b3d37aa49ae31d7e29c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  66.0367 10.46 239
  78.0356 43.65 999
  94.0309 20.72 474
  122.0249 26.96 617
  140.0347 23.84 546
//