ACCESSION: MSBNK-RIKEN-PR100333
RECORD_TITLE: 3-Hydroxypyridine; 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$NAME: 3-Hydroxypyridine
CH$NAME: 3-Pyridinol
CH$NAME: beta-Oxypyridine
CH$NAME: Pyridin-3-ol
CH$NAME: 3-Oxopyridine
CH$NAME: 3-Pyridone
CH$NAME: 3-Pyridyl alcohol
CH$COMPOUND_CLASS: Pyridines
CH$FORMULA: C₅H₅NO
CH$EXACT_MASS: 95.03711
CH$SMILES: Oc(c1)cncc1
CH$IUPAC: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
CH$LINK: CAS 109-00-2
CH$LINK: CHEMSPIDER 7683
CH$LINK: PUBCHEM CID:7971
CH$LINK: INCHIKEY GRFNBEZIAWKNCO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1051563

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$FOCUSED_ION: PRECURSOR_M/Z 96.04491
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9000000000-f7757d1c987389d87849
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  68.0503 42.47 114
  78.0347 36.73 98
  79.0412 8.145 22
  96.0449 372.8 999
//