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MassBank Record: KO001637

Pyridoxine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001637
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:20 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: KEGG C00314
CH$LINK: NIKKAJI J2.356F
CH$LINK: PUBCHEM SID:3608
CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023541

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 20 V

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

PK$SPLASH: splash10-0udi-0900000000-486d6a4e5e1a731b7c54
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  79.800 64356.5 2
  92.200 797030.5 26
  94.000 99010.0 3
  94.200 49505.0 2
  107.100 821783.0 26
  107.900 2945547.5 95
  110.100 34653.5 1
  120.000 381188.5 12
  121.300 2420794.5 78
  122.200 15059421.0 486
  122.900 59406.0 2
  132.100 89109.0 3
  135.000 1311882.5 42
  136.200 217822.0 7
  138.100 6856442.5 221
  147.800 277228.0 9
  148.400 138614.0 4
  150.100 30980229.0 999
  152.900 44554.5 1
  166.100 7900998.0 255
  168.100 6732680.0 217
//

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