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MassBank Record: KO001638

Pyridoxine; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001638
RECORD_TITLE: Pyridoxine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-05fr-0900000000-4ef09ce9c04561a1085e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  45.200 24752.5 2
  65.300 24752.5 2
  68.800 19802.0 2
  78.200 29703.0 2
  80.300 311881.5 24
  81.100 44554.5 3
  91.800 1599011.5 122
  94.100 351485.5 27
  94.500 49505.0 4
  95.500 24752.5 2
  96.200 19802.0 2
  106.000 39604.0 3
  106.800 5049510.0 385
  108.100 9871297.0 753
  110.000 64356.5 5
  120.000 811882.0 62
  121.200 5396045.0 412
  122.300 13099023.0 999
  123.200 178218.0 14
  132.100 133663.5 10
  135.000 1272278.5 97
  136.300 366337.0 28
  138.200 3603964.0 275
  147.800 316832.0 24
  149.100 89109.0 7
  150.000 2376240.0 181
  166.000 702971.0 54
  167.900 74257.5 6
//

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