MassBank Record: KO001640

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Pyridoxine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001640
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P053

CH$NAME: Pyridoxine
CH$NAME: Pyridoxol
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEBI 16709
CH$LINK: COMPTOX DTXSID4023541
CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N
CH$LINK: KEGG C00314
CH$LINK: NIKKAJI J2.356F
CH$LINK: PUBCHEM SID:3608

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a6r-7900000000-6711954ee96f08344434
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  39.8 29703.0 37.0
  45.7 9901.0 12.0
  51.0 59406.0 75.0
  65.0 138614.0 175.0
  66.9 24752.5 31.0
  77.9 49505.0 62.0
  79.3 792080.0 999.0
  80.3 143564.0 181.0
  92.0 74257.5 94.0
  92.4 19802.0 25.0
  93.3 24752.5 31.0
  93.9 54455.5 69.0
  106.2 163366.0 206.0
  107.2 559406.0 706.0
  107.8 519802.0 656.0
  121.3 346535.0 437.0
  121.9 202970.0 256.0
//