MassBank Record: KO001639

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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: 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 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.
  39.2 19802.0 5.0
  50.9 34653.5 9.0
  66.0 69307.0 18.0
  78.7 237624.0 61.0
  80.1 237624.0 61.0
  81.1 19802.0 5.0
  89.9 14851.5 4.0
  92.3 613862.0 159.0
  93.3 59406.0 15.0
  94.3 163366.0 42.0
  95.8 64356.5 17.0
  106.3 188119.0 49.0
  106.9 2658420.0 687.0
  108.0 3866340.0 999.0
  120.1 376238.0 97.0
  120.9 1940600.0 501.0
  122.3 2024750.0 523.0
  123.0 39604.0 10.0
  135.1 99010.0 26.0
  135.8 99010.0 26.0
  138.1 287129.0 74.0
  149.4 19802.0 5.0
  165.8 19802.0 5.0
//