ACCESSION: MSBNK-RIKEN-PR100602
RECORD_TITLE: Pyridoxine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: Pyridoxine
CH$NAME: Vitamin B6
CH$NAME: Pyridoxol
CH$NAME: 2-Methyl-3-hydroxy-4,5-dihydroxymethylpyridine
CH$NAME: Pyroxin
CH$NAME: Naturetime B6
CH$NAME: Adermine
CH$NAME: Gravidox
CH$NAME: Hydoxin
CH$NAME: -Hydroxy-4,5-dimethylol-alpha-picoline
CH$NAME: 5-Hydroxy-6-methyl-3,4-pyridinedimethanol
CH$NAME: Pridoxine
CH$COMPOUND_CLASS: Pyridines
CH$FORMULA: C₈H₁₁NO₃
CH$EXACT_MASS: 169.07389
CH$SMILES: OCc(c1)c(CO)c(O)c(C)n1
CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
CH$LINK: CAS 65-23-6
CH$LINK: CHEMSPIDER 1025
CH$LINK: KAPPAVIEW KPC00929
CH$LINK: KEGG C00314
CH$LINK: KNAPSACK C00001551
CH$LINK: PUBCHEM CID:1054
CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023541

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 168.06609
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0v4i-0900000000-f9f378af3d47ab006806
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  92.0508 9.346 62
  107.0385 21.66 143
  108.0459 53.91 356
  121.0541 28.27 187
  122.0613 100 660
  138.0564 32.54 215
  150.0563 151.3 999
  162.8412 8.297 55
  166.0502 39.71 262
  168.0661 76.37 504
//