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MassBank Record: KO001639

Pyridoxine; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001639
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0ab9-1900000000-3298adf6db36689d5d43
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.200 19802.0 5
  50.900 34653.5 9
  66.000 69307.0 18
  78.700 237624.0 61
  80.100 237624.0 61
  81.100 19802.0 5
  89.900 14851.5 4
  92.300 613862.0 159
  93.300 59406.0 15
  94.300 163366.5 42
  95.800 64356.5 17
  106.300 188119.0 49
  106.900 2658418.5 687
  108.000 3866340.5 999
  120.100 376238.0 97
  120.900 1940596.0 501
  122.300 2024754.5 523
  123.000 39604.0 10
  135.100 99010.0 26
  135.800 99010.0 26
  138.100 287129.0 74
  149.400 19802.0 5
  165.800 19802.0 5
//

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